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CHEMDIV-ZINC00756729

 MMsINC code: MMs00858644
Type: Neutral
Formula: C23H16ClN5O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(Oc3ccccc3)cc2)cc1
InChI:   InChI=1/C23H16ClN5O/c24-16-6-10-18(11-7-16)29-23-21(14-27-29)22(25-15-26-23)28-17-8-12-20(13-9-17)30-19-4-2-1-3-5-19/h1-15H,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=129.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.868 g/mol  logS: -7.50141  SlogP: 6.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293973  Sterimol/B1: 2.097  Sterimol/B2: 3.74535  Sterimol/B3: 5.07676
  Sterimol/B4: 5.11023  Sterimol/L: 22.8727 
 
 Surface and Volume Properties
  Accessible surface: 683.663  Positive charged surface: 368.146  Negative charged surface: 309.628  Volume: 377.875
  Hydrophobic surface: 610.508  Hydrophilic surface: 73.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.