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IBS-ZINC02205347

 MMsINC code: MMs01802238
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(C)C
InChI:   InChI=1/C15H16N4O/c1-11(2)9-18-10-16-14-13(15(18)20)8-17-19(14)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.17766  SlogP: 2.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444826  Sterimol/B1: 2.40887  Sterimol/B2: 4.43831  Sterimol/B3: 4.63493
  Sterimol/B4: 4.86482  Sterimol/L: 15.4362 
 
 Surface and Volume Properties
  Accessible surface: 496.181  Positive charged surface: 317.408  Negative charged surface: 178.773  Volume: 261.25
  Hydrophobic surface: 394.044  Hydrophilic surface: 102.137
 
 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.