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PUBCHEM-ZINC06486994

 MMsINC code: MMs03761816
Type: Neutral
Formula: C13H16ClN3O
SMILES:   Clc1cc2CNC(CN3c2c(NC3=O)c1)C(C)C
InChI:   InChI=1/C13H16ClN3O/c1-7(2)11-6-17-12-8(5-15-11)3-9(14)4-10(12)16-13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.744 g/mol  logS: -2.85494  SlogP: 3.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100138  Sterimol/B1: 2.5409  Sterimol/B2: 3.62135  Sterimol/B3: 4.17372
  Sterimol/B4: 6.03295  Sterimol/L: 13.3734 
 
 Surface and Volume Properties
  Accessible surface: 453.805  Positive charged surface: 274.271  Negative charged surface: 179.534  Volume: 243.125
  Hydrophobic surface: 318.208  Hydrophilic surface: 135.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03761817
PUBCHEM-ZINC06486994