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IFLAB-ZINC04941855

 MMsINC code: MMs02069009
Type: Neutral
Formula: C8H12N6
SMILES:   n1cnc2n(nnc2c1NC(C)C)C
InChI:   InChI=1/C8H12N6/c1-5(2)11-7-6-8(10-4-9-7)14(3)13-12-6/h4-5H,1-3H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.48017  SlogP: 0.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611966  Sterimol/B1: 2.2408  Sterimol/B2: 3.91639  Sterimol/B3: 4.20639
  Sterimol/B4: 4.5472  Sterimol/L: 12.8637 
 
 Surface and Volume Properties
  Accessible surface: 403.724  Positive charged surface: 297.708  Negative charged surface: 106.016  Volume: 184
  Hydrophobic surface: 234.506  Hydrophilic surface: 169.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.