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IBS-ZINC00055291

 MMsINC code: MMs01728912
Type: Neutral
Formula: C13H18N4O
SMILES:   O1Cc2c(CC1(C)C)c1c([nH]nc1N)nc2CC
InChI:   InChI=1/C13H18N4O/c1-4-9-8-6-18-13(2,3)5-7(8)10-11(14)16-17-12(10)15-9/h4-6H2,1-3H3,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -3.14831  SlogP: 2.22014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129414  Sterimol/B1: 2.76005  Sterimol/B2: 3.43061  Sterimol/B3: 3.67396
  Sterimol/B4: 7.25094  Sterimol/L: 11.3577 
 
 Surface and Volume Properties
  Accessible surface: 446.04  Positive charged surface: 315.456  Negative charged surface: 125.688  Volume: 239
  Hydrophobic surface: 232.739  Hydrophilic surface: 213.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.