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IBS-ZINC02357619

 MMsINC code: MMs01842268
Type: Neutral
Formula: C19H15ClN4
SMILES:   Clc1cc2c3ncnc(N4CCc5c(C4)cccc5)c3[nH]c2cc1
InChI:   InChI=1/C19H15ClN4/c20-14-5-6-16-15(9-14)17-18(23-16)19(22-11-21-17)24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9,11,23H,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.81 g/mol  logS: -5.31785  SlogP: 4.59357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340598  Sterimol/B1: 3.11153  Sterimol/B2: 3.24034  Sterimol/B3: 3.36536
  Sterimol/B4: 7.5164  Sterimol/L: 17.2161 
 
 Surface and Volume Properties
  Accessible surface: 559.791  Positive charged surface: 312.721  Negative charged surface: 241.678  Volume: 306.5
  Hydrophobic surface: 472.927  Hydrophilic surface: 86.864
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.