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PUBCHEM-ZINC01101997

 MMsINC code: MMs02770434
Type: Neutral
Formula: C7H10N4O
SMILES:   O=C(N)c1nc(N(C)C)cnc1
InChI:   InChI=1/C7H10N4O/c1-11(2)6-4-9-3-5(10-6)7(8)12/h3-4H,1-2H3,(H2,8,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.184 g/mol  logS: 0.48769  SlogP: -0.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247349  Sterimol/B1: 2.32629  Sterimol/B2: 2.48915  Sterimol/B3: 4.04537
  Sterimol/B4: 4.10547  Sterimol/L: 11.0461 
 
 Surface and Volume Properties
  Accessible surface: 356.474  Positive charged surface: 295.119  Negative charged surface: 61.3557  Volume: 158.625
  Hydrophobic surface: 214.055  Hydrophilic surface: 142.419
 
 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.