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IBS-ZINC04937329

 MMsINC code: MMs01908340
Type: Tautomer
Formula: C16H18ClN5
SMILES:   Clc1cc2c3ncnc(N4CCN(CC4)CC)c3[nH]c2cc1
InChI:   InChI=1/C16H18ClN5/c1-2-21-5-7-22(8-6-21)16-15-14(18-10-19-16)12-9-11(17)3-4-13(12)20-15/h3-4,9-10,20H,2,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.808 g/mol  logS: -3.74002  SlogP: 2.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356224  Sterimol/B1: 2.44588  Sterimol/B2: 2.88146  Sterimol/B3: 4.16964
  Sterimol/B4: 7.42639  Sterimol/L: 17.3101 
 
 Surface and Volume Properties
  Accessible surface: 544.499  Positive charged surface: 358.733  Negative charged surface: 180.322  Volume: 292.375
  Hydrophobic surface: 432.645  Hydrophilic surface: 111.854
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01908339
IBS-ZINC04937329