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ALFAAESAR-ZINC00160557

 MMsINC code: MMs00020422
Type: Neutral
Formula: C5H4N4O
SMILES:   O=C(N)c1[nH]cnc1C#N
InChI:   InChI=1/C5H4N4O/c6-1-3-4(5(7)10)9-2-8-3/h2H,(H2,7,10)(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.69653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -0.89799  SlogP: -0.619716  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24166e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 2.40683
  Sterimol/B4: 6.60988  Sterimol/L: 8.62794 
 
 Surface and Volume Properties
  Accessible surface: 292.729  Positive charged surface: 182.632  Negative charged surface: 110.097  Volume: 116.5
  Hydrophobic surface: 60.2526  Hydrophilic surface: 232.4764
 
 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.