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ENAMINE-ZINC03071495

 MMsINC code: MMs01289638
Type: Neutral
Formula: C11H15N3O
SMILES:   O=C(N\N=C\c1c(cc(cc1C)C)C)N
InChI:   InChI=1/C11H15N3O/c1-7-4-8(2)10(9(3)5-7)6-13-14-11(12)15/h4-6H,1-3H3,(H3,12,14,15)/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -3.13922  SlogP: 1.61406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185931  Sterimol/B1: 2.49336  Sterimol/B2: 2.50549  Sterimol/B3: 2.97605
  Sterimol/B4: 6.03688  Sterimol/L: 13.6882 
 
 Surface and Volume Properties
  Accessible surface: 425.456  Positive charged surface: 275.574  Negative charged surface: 149.882  Volume: 209.125
  Hydrophobic surface: 276.182  Hydrophilic surface: 149.274
 
 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.