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PUBCHEM-ZINC01537304

 MMsINC code: MMs02813941
Type: Neutral
Formula: C9H11ClN4O2
SMILES:   Clc1c2c(ncnc2N)n(c1)COCCO
InChI:   InChI=1/C9H11ClN4O2/c10-6-3-14(5-16-2-1-15)9-7(6)8(11)12-4-13-9/h3-4,15H,1-2,5H2,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=28.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.666 g/mol  logS: -2.12074  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02141  Sterimol/B1: 2.43714  Sterimol/B2: 2.88072  Sterimol/B3: 4.07766
  Sterimol/B4: 5.83359  Sterimol/L: 13.9098 
 
 Surface and Volume Properties
  Accessible surface: 443.965  Positive charged surface: 301.518  Negative charged surface: 137.434  Volume: 207.125
  Hydrophobic surface: 243.266  Hydrophilic surface: 200.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.