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PUBCHEM-ZINC06202965

 MMsINC code: MMs03610551
Type: Neutral
Formula: C10H15N3O
SMILES:   O=C(N(CC#N)CC#N)C(CC)CC
InChI:   InChI=1/C10H15N3O/c1-3-9(4-2)10(14)13(7-5-11)8-6-12/h9H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -1.8532  SlogP: 1.29837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313717  Sterimol/B1: 2.47813  Sterimol/B2: 4.1403  Sterimol/B3: 4.81922
  Sterimol/B4: 6.37106  Sterimol/L: 10.6837 
 
 Surface and Volume Properties
  Accessible surface: 413.281  Positive charged surface: 245.771  Negative charged surface: 167.51  Volume: 204.375
  Hydrophobic surface: 198.598  Hydrophilic surface: 214.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.