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NCID-ZINC01662435

 MMsINC code: MMs02299219
Type: Neutral
Formula: C13H8N2O3
SMILES:   O=C1Nc2cc([N+](=O)[O-])ccc2-c2c1cccc2
InChI:   InChI=1/C13H8N2O3/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(17)18)7-12(10)14-13/h1-7H,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.218 g/mol  logS: -4.92598  SlogP: 2.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.06578e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 2.43586
  Sterimol/B4: 6.47891  Sterimol/L: 13.5146 
 
 Surface and Volume Properties
  Accessible surface: 411.19  Positive charged surface: 169.216  Negative charged surface: 230.903  Volume: 206
  Hydrophobic surface: 262.672  Hydrophilic surface: 148.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.