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CHEMBLOCK-ZINC00053629

 MMsINC code: MMs00490368
Type: Neutral
Formula: C7H8N4O2
SMILES:   O(CC)C(=O)n1ncc(C#N)c1N
InChI:   InChI=1/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.167 g/mol  logS: -0.88934  SlogP: 0.341584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165875  Sterimol/B1: 2.37497  Sterimol/B2: 2.37614  Sterimol/B3: 3.7429
  Sterimol/B4: 4.2655  Sterimol/L: 13.8473 
 
 Surface and Volume Properties
  Accessible surface: 380.061  Positive charged surface: 244.228  Negative charged surface: 135.833  Volume: 160.375
  Hydrophobic surface: 173.659  Hydrophilic surface: 206.402
 
 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.