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IBS-ZINC02324051

 MMsINC code: MMs01832389
Type: Neutral
Formula: C10H13ClN4O
SMILES:   Clc1cc(N(CC)CC)c(N)c2nonc12
InChI:   InChI=1/C10H13ClN4O/c1-3-15(4-2)7-5-6(11)9-10(8(7)12)14-16-13-9/h5H,3-4,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=140.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.694 g/mol  logS: -2.87653  SlogP: 2.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297421  Sterimol/B1: 2.47454  Sterimol/B2: 3.21762  Sterimol/B3: 5.75237
  Sterimol/B4: 6.3283  Sterimol/L: 11.5991 
 
 Surface and Volume Properties
  Accessible surface: 420.217  Positive charged surface: 243.749  Negative charged surface: 176.468  Volume: 212.5
  Hydrophobic surface: 230.184  Hydrophilic surface: 190.033
 
 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.