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CHEMBLOCK-ZINC01075977

 MMsINC code: MMs00514288
Type: Neutral
Formula: C7H12N4O
SMILES:   O=C(N)c1cnn(C(C)C)c1N
InChI:   InChI=1/C7H12N4O/c1-4(2)11-6(8)5(3-10-11)7(9)12/h3-4H,8H2,1-2H3,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.2 g/mol  logS: -0.65361  SlogP: 0.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116887  Sterimol/B1: 2.3747  Sterimol/B2: 3.51372  Sterimol/B3: 4.30583
  Sterimol/B4: 4.87383  Sterimol/L: 11.464 
 
 Surface and Volume Properties
  Accessible surface: 366.095  Positive charged surface: 252.771  Negative charged surface: 113.324  Volume: 164.25
  Hydrophobic surface: 165.64  Hydrophilic surface: 200.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.