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IBS-ZINC00554693

 MMsINC code: MMs01755142
Type: Neutral
Formula: C8H10N4
SMILES:   n1c(cc(nc1N(C#N)C)C)C
InChI:   InChI=1/C8H10N4/c1-6-4-7(2)11-8(10-6)12(3)5-9/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.69154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -1.877  SlogP: 1.01072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410386  Sterimol/B1: 2.09065  Sterimol/B2: 2.51218  Sterimol/B3: 2.51362
  Sterimol/B4: 7.62163  Sterimol/L: 10.2833 
 
 Surface and Volume Properties
  Accessible surface: 380.684  Positive charged surface: 261.831  Negative charged surface: 118.854  Volume: 167.25
  Hydrophobic surface: 287.113  Hydrophilic surface: 93.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.