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PUBCHEM-ZINC04136039

 MMsINC code: MMs03093580
Type: Ionized
Formula: C20H19N4O8-
SMILES:   O=C(NC(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-])c1ccc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.392 g/mol  logS: -5.91354  SlogP: 0.9516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418607  Sterimol/B1: 3.37507  Sterimol/B2: 3.6942  Sterimol/B3: 4.09841
  Sterimol/B4: 8.97519  Sterimol/L: 22.1623 
 
 Surface and Volume Properties
  Accessible surface: 721.585  Positive charged surface: 326.363  Negative charged surface: 395.222  Volume: 380.875
  Hydrophobic surface: 398.811  Hydrophilic surface: 322.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03093579
PUBCHEM-ZINC04136039