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PUBCHEM-ZINC05225003

 MMsINC code: MMs03225457
Type: Neutral
Formula: C13H10N2O2
SMILES:   O=C(\C=C\c1ccncc1)c1cc[n+]([O-])cc1
InChI:   InChI=1/C13H10N2O2/c16-13(12-5-9-15(17)10-6-12)2-1-11-3-7-14-8-4-11/h1-10H/b2-1+

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Potential Energy
Epot(MMFF94)=70.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.235 g/mol  logS: -1.78052  SlogP: 1.6111  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.79455e-07  Sterimol/B1: 2.1003  Sterimol/B2: 2.1015  Sterimol/B3: 3.20303
  Sterimol/B4: 5.29501  Sterimol/L: 15.2914 
 
 Surface and Volume Properties
  Accessible surface: 440.289  Positive charged surface: 222.431  Negative charged surface: 217.858  Volume: 215.125
  Hydrophobic surface: 348.246  Hydrophilic surface: 92.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.