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PUBCHEM-ZINC06495315

 MMsINC code: MMs03767941
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc2CN(CC=C(C)C)C(CN3c2c(NC3=O)c1)C
InChI:   InChI=1/C16H20ClN3O/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.73938  SlogP: 4.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769649  Sterimol/B1: 2.35575  Sterimol/B2: 3.22555  Sterimol/B3: 3.49969
  Sterimol/B4: 10.0689  Sterimol/L: 13.4052 
 
 Surface and Volume Properties
  Accessible surface: 521.587  Positive charged surface: 312.357  Negative charged surface: 209.23  Volume: 290.875
  Hydrophobic surface: 411.843  Hydrophilic surface: 109.744
 
 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


MMs03767942
PUBCHEM-ZINC06495315