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NCID-ZINC04353304

 MMsINC code: MMs02383696
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C(Nc1[nH]ncc1C#N)CC
InChI:   InChI=1/C7H8N4O/c1-2-6(12)10-7-5(3-8)4-9-11-7/h4H,2H2,1H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.89433  SlogP: 0.629884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215702  Sterimol/B1: 2.37564  Sterimol/B2: 2.37658  Sterimol/B3: 3.53304
  Sterimol/B4: 5.03768  Sterimol/L: 11.9965 
 
 Surface and Volume Properties
  Accessible surface: 358.18  Positive charged surface: 228.099  Negative charged surface: 130.081  Volume: 154
  Hydrophobic surface: 170.357  Hydrophilic surface: 187.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.