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IBS-ZINC02351054

 MMsINC code: MMs01840374
Type: Neutral
Formula: C15H18N4O
SMILES:   O=C1CC(Cc2n(ncc12)-c1nc(cc(n1)C)C)(C)C
InChI:   InChI=1/C15H18N4O/c1-9-5-10(2)18-14(17-9)19-12-6-15(3,4)7-13(20)11(12)8-16-19/h5,8H,6-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -3.426  SlogP: 2.43421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649224  Sterimol/B1: 1.969  Sterimol/B2: 3.12758  Sterimol/B3: 3.79244
  Sterimol/B4: 8.53244  Sterimol/L: 13.5287 
 
 Surface and Volume Properties
  Accessible surface: 500.94  Positive charged surface: 334.579  Negative charged surface: 166.361  Volume: 266.5
  Hydrophobic surface: 385.099  Hydrophilic surface: 115.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.