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ENAMINE-ZINC02636698

 MMsINC code: MMs01266116
Type: Neutral
Formula: C15H14N4O
SMILES:   O(c1cc(ccc1C)C)c1nnnn1-c1ccccc1
InChI:   InChI=1/C15H14N4O/c1-11-8-9-12(2)14(10-11)20-15-16-17-18-19(15)13-6-4-3-5-7-13/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -4.07217  SlogP: 3.07144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264566  Sterimol/B1: 2.59574  Sterimol/B2: 2.89282  Sterimol/B3: 3.35409
  Sterimol/B4: 6.83447  Sterimol/L: 14.4002 
 
 Surface and Volume Properties
  Accessible surface: 493.206  Positive charged surface: 246.502  Negative charged surface: 212.95  Volume: 256.875
  Hydrophobic surface: 451.063  Hydrophilic surface: 42.143
 
 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.