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PUBCHEM-ZINC00603005

 MMsINC code: MMs02711530
Type: Neutral
Formula: C21H16ClN3O
SMILES:   Clc1cc2[nH]c(cc2cc1C(N)=N)-c1cccc(-c2ccccc2)c1O
InChI:   InChI=1/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.832 g/mol  logS: -7.32156  SlogP: 5.14497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379165  Sterimol/B1: 2.51929  Sterimol/B2: 3.05902  Sterimol/B3: 3.86123
  Sterimol/B4: 7.5792  Sterimol/L: 18.136 
 
 Surface and Volume Properties
  Accessible surface: 611.582  Positive charged surface: 320.903  Negative charged surface: 280.228  Volume: 336
  Hydrophobic surface: 457.997  Hydrophilic surface: 153.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs02711531
PUBCHEM-ZINC00603005