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ENAMINE-ZINC03183054

 MMsINC code: MMs01298364
Type: Neutral
Formula: C12H10N4O
SMILES:   O=C1Nc2c(N=C1c1nccn1C)cccc2
InChI:   InChI=1/C12H10N4O/c1-16-7-6-13-11(16)10-12(17)15-9-5-3-2-4-8(9)14-10/h2-7H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -2.2894  SlogP: 1.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630314  Sterimol/B1: 2.10213  Sterimol/B2: 2.14471  Sterimol/B3: 2.513
  Sterimol/B4: 6.69925  Sterimol/L: 13.3472 
 
 Surface and Volume Properties
  Accessible surface: 420.684  Positive charged surface: 288.648  Negative charged surface: 132.036  Volume: 209.875
  Hydrophobic surface: 315.919  Hydrophilic surface: 104.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.