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NCID-ZINC00289199

 MMsINC code: MMs02213929
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=[N+]([O-])C(\C=N\c1ccccc1)\C=N\c1ccccc1
InChI:   InChI=1/C15H13N3O2/c19-18(20)15(11-16-13-7-3-1-4-8-13)12-17-14-9-5-2-6-10-14/h1-12,15H/b16-11+,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -4.25361  SlogP: 3.4367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735216  Sterimol/B1: 2.9803  Sterimol/B2: 3.27597  Sterimol/B3: 3.81069
  Sterimol/B4: 7.11229  Sterimol/L: 15.905 
 
 Surface and Volume Properties
  Accessible surface: 524.864  Positive charged surface: 267.847  Negative charged surface: 257.017  Volume: 257.125
  Hydrophobic surface: 431.887  Hydrophilic surface: 92.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.