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NCID-ZINC04537222

 MMsINC code: MMs02390570
Type: Neutral
Formula: C9H13ClN4O
SMILES:   Clc1ncnc(N)c1\N=C(/OCC)\CC
InChI:   InChI=1/C9H13ClN4O/c1-3-6(15-4-2)14-7-8(10)12-5-13-9(7)11/h5H,3-4H2,1-2H3,(H2,11,12,13)/b14-6+

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Potential Energy
Epot(MMFF94)=34.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.683 g/mol  logS: -2.43423  SlogP: 2.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214738  Sterimol/B1: 2.2185  Sterimol/B2: 3.8687  Sterimol/B3: 4.56425
  Sterimol/B4: 6.82385  Sterimol/L: 12.7645 
 
 Surface and Volume Properties
  Accessible surface: 431.356  Positive charged surface: 279.229  Negative charged surface: 152.127  Volume: 211.125
  Hydrophobic surface: 258.35  Hydrophilic surface: 173.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.