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PUBCHEM-ZINC03204389

 MMsINC code: MMs03007677
Type: Ionized
Formula: C21H18N3O5-
SMILES:   O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)c1cc([N+](=O)[O-
])ccc1
InChI:   InChI=1/C21H19N3O5/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(10-12)24(28)29/h3-10,17,20,22H,2,11H2,1H3,(H,26,27)/p-1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.391 g/mol  logS: -5.07526  SlogP: 2.17417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2082  Sterimol/B1: 2.45603  Sterimol/B2: 2.55406  Sterimol/B3: 6.05964
  Sterimol/B4: 9.88802  Sterimol/L: 14.4562 
 
 Surface and Volume Properties
  Accessible surface: 615.036  Positive charged surface: 304.612  Negative charged surface: 304.386  Volume: 352
  Hydrophobic surface: 405.888  Hydrophilic surface: 209.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03007676
PUBCHEM-ZINC03204389