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ASINEX-ZINC00230698

 MMsINC code: MMs00095029
Type: Neutral
Formula: C14H6N2O3
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c1cccc2C#N
InChI:   InChI=1/C14H6N2O3/c15-7-8-2-1-3-11-13(8)10-5-4-9(16(18)19)6-12(10)14(11)17/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.213 g/mol  logS: -5.37973  SlogP: 2.67788  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.50804e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09931  Sterimol/B3: 4.32682
  Sterimol/B4: 6.18482  Sterimol/L: 13.4479 
 
 Surface and Volume Properties
  Accessible surface: 425.385  Positive charged surface: 159.341  Negative charged surface: 255.187  Volume: 217
  Hydrophobic surface: 232.895  Hydrophilic surface: 192.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.