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PUBCHEM-ZINC06495316

 MMsINC code: MMs03767943
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc2CN(CCC3CC3)C(CN3c2c(NC3=O)c1)C
InChI:   InChI=1/C16H20ClN3O/c1-10-8-20-15-12(9-19(10)5-4-11-2-3-11)6-13(17)7-14(15)18-16(20)21/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=103.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -4.03973  SlogP: 3.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579464  Sterimol/B1: 2.40125  Sterimol/B2: 3.14896  Sterimol/B3: 3.26033
  Sterimol/B4: 9.8104  Sterimol/L: 14.2609 
 
 Surface and Volume Properties
  Accessible surface: 535.268  Positive charged surface: 329.926  Negative charged surface: 205.342  Volume: 289.375
  Hydrophobic surface: 392.238  Hydrophilic surface: 143.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03767944
PUBCHEM-ZINC06495316