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CHEMBRIDGE-ZINC04978660

 MMsINC code: MMs00817345
Type: Neutral
Formula: C12H15N3O2
SMILES:   O=[N+]([O-])c1ccccc1N\N=C(\CCC=C)/C
InChI:   InChI=1/C12H15N3O2/c1-3-4-7-10(2)13-14-11-8-5-6-9-12(11)15(16)17/h3,5-6,8-9,14H,1,4,7H2,2H3/b13-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -3.22237  SlogP: 3.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057881  Sterimol/B1: 2.08677  Sterimol/B2: 2.93757  Sterimol/B3: 3.12343
  Sterimol/B4: 8.09757  Sterimol/L: 12.8906 
 
 Surface and Volume Properties
  Accessible surface: 459.982  Positive charged surface: 249.015  Negative charged surface: 210.967  Volume: 230.375
  Hydrophobic surface: 346.951  Hydrophilic surface: 113.031
 
 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.