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NCID-ZINC04886765

 MMsINC code: MMs02412185
Type: Neutral
Formula: C13H11N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N/Nc1ccccc1
InChI:   InChI=1/C13H11N3O2/c17-16(18)13-8-4-5-11(9-13)10-14-15-12-6-2-1-3-7-12/h1-10,15H/b14-10-

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Potential Energy
Epot(MMFF94)=110.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.79714  SlogP: 3.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177171  Sterimol/B1: 2.66374  Sterimol/B2: 2.72208  Sterimol/B3: 3.62669
  Sterimol/B4: 4.76753  Sterimol/L: 15.5726 
 
 Surface and Volume Properties
  Accessible surface: 455.969  Positive charged surface: 220.919  Negative charged surface: 235.05  Volume: 225.875
  Hydrophobic surface: 334.799  Hydrophilic surface: 121.17
 
 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.