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ENAMINE-ZINC00408842

 MMsINC code: MMs01230130
Type: Neutral
Formula: C8H10N4
SMILES:   n1n(\C(=C\C#N)\C)c(N)cc1C
InChI:   InChI=1/C8H10N4/c1-6-5-8(10)12(11-6)7(2)3-4-9/h3,5H,10H2,1-2H3/b7-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -1.01656  SlogP: 1.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185738  Sterimol/B1: 2.87297  Sterimol/B2: 4.15096  Sterimol/B3: 4.53597
  Sterimol/B4: 4.78297  Sterimol/L: 10.2791 
 
 Surface and Volume Properties
  Accessible surface: 369.526  Positive charged surface: 214.82  Negative charged surface: 154.705  Volume: 164.75
  Hydrophobic surface: 237.074  Hydrophilic surface: 132.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01230131
ENAMINE-ZINC00408842