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PUBCHEM-ZINC04239276

 MMsINC code: MMs03106769
Type: Neutral
Formula: C15H16N4O
SMILES:   o1nc(C)c(-c2cc3c(ncnc3N(C)C)cc2)c1C
InChI:   InChI=1/C15H16N4O/c1-9-14(10(2)20-18-9)11-5-6-13-12(7-11)15(19(3)4)17-8-16-13/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -4.0726  SlogP: 2.96764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21099  Sterimol/B1: 2.43835  Sterimol/B2: 3.88514  Sterimol/B3: 5.91898
  Sterimol/B4: 5.96318  Sterimol/L: 12.2326 
 
 Surface and Volume Properties
  Accessible surface: 505.122  Positive charged surface: 353.336  Negative charged surface: 147.697  Volume: 263.625
  Hydrophobic surface: 418.057  Hydrophilic surface: 87.065
 
 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.