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CHEMBRIDGE-ZINC04278385

 MMsINC code: MMs00767241
Type: Tautomer
Formula: C11H16N6
SMILES:   n1n(C)c(\N=C\N2CCN(CC2)C)c(c1)C#N
InChI:   InChI=1/C11H16N6/c1-15-3-5-17(6-4-15)9-13-11-10(7-12)8-14-16(11)2/h8-9H,3-6H2,1-2H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -0.511  SlogP: 0.558184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106309  Sterimol/B1: 1.969  Sterimol/B2: 3.33159  Sterimol/B3: 4.11689
  Sterimol/B4: 7.73809  Sterimol/L: 13.7754 
 
 Surface and Volume Properties
  Accessible surface: 479.081  Positive charged surface: 401.048  Negative charged surface: 78.0337  Volume: 232.625
  Hydrophobic surface: 361.143  Hydrophilic surface: 117.938
 
 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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Parent related molecule:


MMs00767240
CHEMBRIDGE-ZINC04278385