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OAKWOOD-ZINC04298948

 MMsINC code: MMs02552531
Type: Neutral
Formula: C9H12ClN5
SMILES:   Clc1cn(nc1N)Cc1cn(nc1)CC
InChI:   InChI=1/C9H12ClN5/c1-2-14-4-7(3-12-14)5-15-6-8(10)9(11)13-15/h3-4,6H,2,5H2,1H3,(H2,11,13)

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Potential Energy
Epot(MMFF94)=22.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -0.90652  SlogP: 1.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685806  Sterimol/B1: 2.98426  Sterimol/B2: 3.68037  Sterimol/B3: 4.0632
  Sterimol/B4: 4.34108  Sterimol/L: 14.5332 
 
 Surface and Volume Properties
  Accessible surface: 446.809  Positive charged surface: 290.998  Negative charged surface: 155.811  Volume: 206.75
  Hydrophobic surface: 287.506  Hydrophilic surface: 159.303
 
 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: no related molecules available.