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MAYBRIDGE-ZINC00095451

 MMsINC code: MMs02130929
Type: Neutral
Formula: C8H7N5
SMILES:   n12nc(cc1N=NC(C#N)=C2C)C
InChI:   InChI=1/C8H7N5/c1-5-3-8-11-10-7(4-9)6(2)13(8)12-5/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.179 g/mol  logS: -1.57901  SlogP: 2.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228982  Sterimol/B1: 2.37524  Sterimol/B2: 2.51206  Sterimol/B3: 3.02081
  Sterimol/B4: 4.83124  Sterimol/L: 12.4328 
 
 Surface and Volume Properties
  Accessible surface: 359.194  Positive charged surface: 171.955  Negative charged surface: 187.239  Volume: 161.125
  Hydrophobic surface: 261.937  Hydrophilic surface: 97.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.