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COMGENEX-ZINC06770571

 MMsINC code: MMs01203630
Type: Neutral
Formula: C15H17ClN2O2
SMILES:   Clc1cc(-n2nc(CC(C)C)c(C(O)=O)c2C)ccc1
InChI:   InChI=1/C15H17ClN2O2/c1-9(2)7-13-14(15(19)20)10(3)18(17-13)12-6-4-5-11(16)8-12/h4-6,8-9H,7H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.766 g/mol  logS: -4.10147  SlogP: 3.73079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714291  Sterimol/B1: 2.80859  Sterimol/B2: 2.92267  Sterimol/B3: 3.98262
  Sterimol/B4: 8.02835  Sterimol/L: 14.189 
 
 Surface and Volume Properties
  Accessible surface: 519.366  Positive charged surface: 278.526  Negative charged surface: 240.84  Volume: 276.125
  Hydrophobic surface: 397.778  Hydrophilic surface: 121.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01203631
COMGENEX-ZINC06770571