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CHEMBRIDGE-ZINC04946233

 MMsINC code: MMs00812019
Type: Neutral
Formula: C14H10ClN3O4
SMILES:   Clc1cc(ccc1)C(O\N=C(\N)/c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C14H10ClN3O4/c15-11-5-1-4-10(7-11)14(19)22-17-13(16)9-3-2-6-12(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)=105.568 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: 2.60245e-07  Sterimol/B1: 2.09847  Sterimol/B2: 2.10198  Sterimol/B3: 2.55006
  Sterimol/B4: 7.04958  Sterimol/L: 17.5535 
 
 Surface and Volume Properties
  Accessible surface: 528.434  Positive charged surface: 206.046  Negative charged surface: 322.388  Volume: 265.5
  Hydrophobic surface: 347.277  Hydrophilic surface: 181.157
 
 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.