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PUBCHEM-ZINC06266859

 MMsINC code: MMs03648090
Type: Neutral
Formula: C19H20N4O6
SMILES:   O(C)c1ccc(cc1)CC(=O)NC(C(=O)N\N=C\c1cc([N+](=O)[O-])c(O)cc1)
C
InChI:   InChI=1/C19H20N4O6/c1-12(21-18(25)10-13-3-6-15(29-2)7-4-13)19(26)22-20-11-14-5-8-17(24)16(9-14)23(27)28/h3-9,11-12,24H,10H2,1-2H3,(H,21,25)(H,22,26)/b20-11+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.391 g/mol  logS: -4.57806  SlogP: 1.50647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388823  Sterimol/B1: 1.969  Sterimol/B2: 3.50815  Sterimol/B3: 4.62102
  Sterimol/B4: 6.28812  Sterimol/L: 23.7825 
 
 Surface and Volume Properties
  Accessible surface: 701.387  Positive charged surface: 425.848  Negative charged surface: 275.54  Volume: 359.125
  Hydrophobic surface: 443.486  Hydrophilic surface: 257.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.