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CHEMBLOCK-ZINC03082835

 MMsINC code: MMs00535489
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\NCc1ccccc1
InChI:   InChI=1/C14H13N3O2/c18-17(19)14-8-6-13(7-9-14)11-16-15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.74118  SlogP: 2.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040945  Sterimol/B1: 3.51237  Sterimol/B2: 3.61713  Sterimol/B3: 3.61904
  Sterimol/B4: 4.13005  Sterimol/L: 17.8772 
 
 Surface and Volume Properties
  Accessible surface: 509.341  Positive charged surface: 266.772  Negative charged surface: 242.569  Volume: 244
  Hydrophobic surface: 380.183  Hydrophilic surface: 129.158
 
 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.