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NCID-ZINC01613043

 MMsINC code: MMs02263227
Type: Neutral
Formula: C24H16ClN3O
SMILES:   Clc1ccc(Nc2ncnc3oc(c(c23)-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H16ClN3O/c25-18-11-13-19(14-12-18)28-23-21-20(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)29-24(21)27-15-26-23/h1-15H,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=92.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.865 g/mol  logS: -9.985  SlogP: 6.9538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063362  Sterimol/B1: 2.56427  Sterimol/B2: 3.40768  Sterimol/B3: 3.43175
  Sterimol/B4: 9.58811  Sterimol/L: 18.6456 
 
 Surface and Volume Properties
  Accessible surface: 640.344  Positive charged surface: 343.226  Negative charged surface: 292.569  Volume: 370.125
  Hydrophobic surface: 555.947  Hydrophilic surface: 84.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.