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PUBCHEM-ZINC04009096

 MMsINC code: MMs03087005
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1c2nc(ccc2ccc1)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12N2O3/c20-16-6-2-4-13-8-10-14(18-17(13)16)9-7-12-3-1-5-15(11-12)19(21)22/h1-11,20H/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.8019  SlogP: 4.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119086  Sterimol/B1: 2.12129  Sterimol/B2: 2.19422  Sterimol/B3: 4.2193
  Sterimol/B4: 5.32907  Sterimol/L: 16.9585 
 
 Surface and Volume Properties
  Accessible surface: 531.908  Positive charged surface: 241.076  Negative charged surface: 285.296  Volume: 268.625
  Hydrophobic surface: 381.98  Hydrophilic surface: 149.928
 
 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


MMs03087006
PUBCHEM-ZINC04009096