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IFLAB-ZINC05250459

 MMsINC code: MMs02082096
Type: Neutral
Formula: C9H12N6
SMILES:   n1cnc2n(nnc2c1NCC=C)CC
InChI:   InChI=1/C9H12N6/c1-3-5-10-8-7-9(12-6-11-8)15(4-2)14-13-7/h3,6H,1,4-5H2,2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=29.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.237 g/mol  logS: -1.64919  SlogP: 1.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473213  Sterimol/B1: 2.09009  Sterimol/B2: 3.48282  Sterimol/B3: 3.49387
  Sterimol/B4: 5.15668  Sterimol/L: 14.8025 
 
 Surface and Volume Properties
  Accessible surface: 433.74  Positive charged surface: 294.9  Negative charged surface: 138.84  Volume: 196.75
  Hydrophobic surface: 219.799  Hydrophilic surface: 213.941
 
 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.