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ASINEX-ZINC04967253

 MMsINC code: MMs00416090
Type: Neutral
Formula: C12H14N6
SMILES:   n1cccnc1N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C12H14N6/c1-3-13-11(14-4-1)17-7-9-18(10-8-17)12-15-5-2-6-16-12/h1-6H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.286 g/mol  logS: -2.19208  SlogP: 0.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03279  Sterimol/B1: 2.65026  Sterimol/B2: 2.74764  Sterimol/B3: 3.57746
  Sterimol/B4: 3.57842  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 463.629  Positive charged surface: 399.516  Negative charged surface: 64.1132  Volume: 231.25
  Hydrophobic surface: 396.293  Hydrophilic surface: 67.336
 
 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.