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CHEMBRIDGE-ZINC04844972

 MMsINC code: MMs00801283
Type: Neutral
Formula: C21H19N3O4
SMILES:   Oc1c2ncccc2c([N+](=O)[O-])cc1C(NC(=O)CC)\C=C\c1ccccc1
InChI:   InChI=1/C21H19N3O4/c1-2-19(25)23-17(11-10-14-7-4-3-5-8-14)16-13-18(24(27)28)15-9-6-12-22-20(15)21(16)26/h3-13,17,26H,2H2,1H3,(H,23,25)/b11-10+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.03068  SlogP: 4.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147457  Sterimol/B1: 2.52548  Sterimol/B2: 2.6282  Sterimol/B3: 6.26693
  Sterimol/B4: 8.85411  Sterimol/L: 16.4261 
 
 Surface and Volume Properties
  Accessible surface: 621.119  Positive charged surface: 348.908  Negative charged surface: 267.084  Volume: 348.875
  Hydrophobic surface: 442.613  Hydrophilic surface: 178.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.