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PUBCHEM-ZINC06203013

 MMsINC code: MMs03610598
Type: Neutral
Formula: C12H17N3
SMILES:   n1cccnc1\N=C\C(=C/CCC)\CC
InChI:   InChI=1/C12H17N3/c1-3-5-7-11(4-2)10-15-12-13-8-6-9-14-12/h6-10H,3-5H2,1-2H3/b11-7-,15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -3.43556  SlogP: 3.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659477  Sterimol/B1: 1.9696  Sterimol/B2: 2.38865  Sterimol/B3: 3.60481
  Sterimol/B4: 8.40161  Sterimol/L: 13.0527 
 
 Surface and Volume Properties
  Accessible surface: 469.525  Positive charged surface: 353.521  Negative charged surface: 116.004  Volume: 222.375
  Hydrophobic surface: 367.914  Hydrophilic surface: 101.611
 
 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.