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CHEMBRIDGE-ZINC00114702

 MMsINC code: MMs00588929
Type: Neutral
Formula: C10H14N6O
SMILES:   O=C(Nn1c(nnc1-n1nc(cc1C)C)C)C
InChI:   InChI=1/C10H14N6O/c1-6-5-7(2)15(13-6)10-12-11-8(3)16(10)14-9(4)17/h5H,1-4H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.263 g/mol  logS: -1.54396  SlogP: 0.47906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543372  Sterimol/B1: 2.45287  Sterimol/B2: 2.53094  Sterimol/B3: 3.67757
  Sterimol/B4: 7.11886  Sterimol/L: 11.487 
 
 Surface and Volume Properties
  Accessible surface: 459.66  Positive charged surface: 283.05  Negative charged surface: 176.61  Volume: 222.375
  Hydrophobic surface: 372.45  Hydrophilic surface: 87.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.