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PUBCHEM-ZINC06495313

 MMsINC code: MMs03767937
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1cc2CN(CC(C)=C)C(CN3c2c(NC3=O)c1)C
InChI:   InChI=1/C15H18ClN3O/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -3.09553  SlogP: 3.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108678  Sterimol/B1: 2.45162  Sterimol/B2: 3.04225  Sterimol/B3: 3.98053
  Sterimol/B4: 9.31756  Sterimol/L: 11.9826 
 
 Surface and Volume Properties
  Accessible surface: 488.524  Positive charged surface: 276.488  Negative charged surface: 212.036  Volume: 272.75
  Hydrophobic surface: 351.25  Hydrophilic surface: 137.274
 
 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


MMs03767938
PUBCHEM-ZINC06495313