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PUBCHEM-ZINC05751834

 MMsINC code: MMs03371110
Type: Neutral
Formula: C14H16ClN3O2
SMILES:   ClC(C(=O)Nc1ccc(cc1)C1=NNC(=O)CC1C)C
InChI:   InChI=1/C14H16ClN3O2/c1-8-7-12(19)17-18-13(8)10-3-5-11(6-4-10)16-14(20)9(2)15/h3-6,8-9H,7H2,1-2H3,(H,16,20)(H,17,19)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.754 g/mol  logS: -3.47808  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436678  Sterimol/B1: 2.22765  Sterimol/B2: 3.58235  Sterimol/B3: 3.6354
  Sterimol/B4: 6.09198  Sterimol/L: 16.8316 
 
 Surface and Volume Properties
  Accessible surface: 521.149  Positive charged surface: 285.718  Negative charged surface: 235.431  Volume: 266.875
  Hydrophobic surface: 277.718  Hydrophilic surface: 243.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.