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CHEMBRIDGE-ZINC04992236

 MMsINC code: MMs00823566
Type: Neutral
Formula: C14H10ClN3O4
SMILES:   Clc1ccccc1C(O\N=C(/N)\c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C14H10ClN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.704 g/mol  logS: -5.45275  SlogP: 2.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.8835e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10292  Sterimol/B3: 2.74641
  Sterimol/B4: 6.46755  Sterimol/L: 17.552 
 
 Surface and Volume Properties
  Accessible surface: 528.868  Positive charged surface: 218.105  Negative charged surface: 310.762  Volume: 264.625
  Hydrophobic surface: 355.623  Hydrophilic surface: 173.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.