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PUBCHEM-ZINC03911062

 MMsINC code: MMs03084254
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1cc(NC(=O)C2=Cc3c(OC2=N)c(ncc3CO)C)ccc1
InChI:   InChI=1/C17H14ClN3O3/c1-9-15-13(10(8-22)7-20-9)6-14(16(19)24-15)17(23)21-12-4-2-3-11(18)5-12/h2-7,19,22H,8H2,1H3,(H,21,23)/b19-16-

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Potential Energy
Epot(MMFF94)=82.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -4.53834  SlogP: 3.19389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173221  Sterimol/B1: 2.01984  Sterimol/B2: 2.64037  Sterimol/B3: 3.09036
  Sterimol/B4: 8.60939  Sterimol/L: 15.9736 
 
 Surface and Volume Properties
  Accessible surface: 571.836  Positive charged surface: 332.385  Negative charged surface: 239.451  Volume: 301.5
  Hydrophobic surface: 411.226  Hydrophilic surface: 160.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.