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CHEMBLOCK-ZINC02565714

 MMsINC code: MMs00532958
Type: Neutral
Formula: C9H14N4O
SMILES:   O1CCN(CC1)c1nc(nc(c1)C)N
InChI:   InChI=1/C9H14N4O/c1-7-6-8(12-9(10)11-7)13-2-4-14-5-3-13/h6H,2-5H2,1H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.238 g/mol  logS: -1.4539  SlogP: 0.20382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06179  Sterimol/B1: 2.41358  Sterimol/B2: 2.76311  Sterimol/B3: 3.31814
  Sterimol/B4: 6.6742  Sterimol/L: 11.4304 
 
 Surface and Volume Properties
  Accessible surface: 405.382  Positive charged surface: 329.523  Negative charged surface: 75.8588  Volume: 187.75
  Hydrophobic surface: 276.346  Hydrophilic surface: 129.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.