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NCID-ZINC01666087

 MMsINC code: MMs02302238
Type: Neutral
Formula: C8H12N6O
SMILES:   O(CC)c1nc(nc2n(nnc12)CC)N
InChI:   InChI=1/C8H12N6O/c1-3-14-6-5(12-13-14)7(15-4-2)11-8(9)10-6/h3-4H2,1-2H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.56283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.225 g/mol  logS: -2.05671  SlogP: 0.4885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421991  Sterimol/B1: 2.08359  Sterimol/B2: 3.47909  Sterimol/B3: 3.62673
  Sterimol/B4: 5.69872  Sterimol/L: 13.9884 
 
 Surface and Volume Properties
  Accessible surface: 429.571  Positive charged surface: 306.701  Negative charged surface: 122.87  Volume: 189.875
  Hydrophobic surface: 213.09  Hydrophilic surface: 216.481
 
 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.