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CHEMBRIDGE-ZINC00984397

 MMsINC code: MMs00649582
Type: Neutral
Formula: C15H9NO3
SMILES:   O=C(C#Cc1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C15H9NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11H

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Potential Energy
Epot(MMFF94)=62.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.241 g/mol  logS: -5.17616  SlogP: 2.82921  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.18503e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10401  Sterimol/B3: 3.65651
  Sterimol/B4: 5.98691  Sterimol/L: 15.0112 
 
 Surface and Volume Properties
  Accessible surface: 487.468  Positive charged surface: 186.007  Negative charged surface: 301.461  Volume: 235.75
  Hydrophobic surface: 362.197  Hydrophilic surface: 125.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.