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NCID-ZINC01577805

 MMsINC code: MMs02235994
Type: Neutral
Formula: C11H14N4O
SMILES:   O=C(n1nc(cc1C)C)n1nc(cc1C)C
InChI:   InChI=1/C11H14N4O/c1-7-5-9(3)14(12-7)11(16)15-10(4)6-8(2)13-15/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.26 g/mol  logS: -1.53615  SlogP: 1.82968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256344  Sterimol/B1: 2.17483  Sterimol/B2: 2.51213  Sterimol/B3: 2.51625
  Sterimol/B4: 7.10313  Sterimol/L: 11.7347 
 
 Surface and Volume Properties
  Accessible surface: 454.117  Positive charged surface: 293.596  Negative charged surface: 160.521  Volume: 216.25
  Hydrophobic surface: 403.435  Hydrophilic surface: 50.682
 
 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.