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ENAMINE-ZINC00497948

 MMsINC code: MMs01231705
Type: Neutral
Formula: C12H15N3O
SMILES:   O=C(Nc1ccccc1)NN=C1CCCC1
InChI:   InChI=1/C12H15N3O/c16-12(13-10-6-2-1-3-7-10)15-14-11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2,(H2,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.28245  SlogP: 2.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272075  Sterimol/B1: 2.8974  Sterimol/B2: 3.16345  Sterimol/B3: 3.48856
  Sterimol/B4: 3.8859  Sterimol/L: 15.2778 
 
 Surface and Volume Properties
  Accessible surface: 457.925  Positive charged surface: 304.338  Negative charged surface: 153.587  Volume: 218.625
  Hydrophobic surface: 373.437  Hydrophilic surface: 84.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.