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MAYBRIDGE-ZINC00074606

 MMsINC code: MMs02127859
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccc(Oc2nc(nc(c2)C)-c2ncccc2)cc1
InChI:   InChI=1/C16H12ClN3O/c1-11-10-15(21-13-7-5-12(17)6-8-13)20-16(19-11)14-4-2-3-9-18-14/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=68.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -4.82571  SlogP: 4.29272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084981  Sterimol/B1: 2.42784  Sterimol/B2: 3.50699  Sterimol/B3: 3.6418
  Sterimol/B4: 9.73952  Sterimol/L: 13.5377 
 
 Surface and Volume Properties
  Accessible surface: 533.995  Positive charged surface: 290.863  Negative charged surface: 243.133  Volume: 275.375
  Hydrophobic surface: 490.663  Hydrophilic surface: 43.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.