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IBS-ZINC02215787

 MMsINC code: MMs01805523
Type: Tautomer
Formula: C15H18ClN5
SMILES:   Clc1cc2c3ncnc(NCCCN(C)C)c3[nH]c2cc1
InChI:   InChI=1/C15H18ClN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.797 g/mol  logS: -3.33479  SlogP: 3.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017519  Sterimol/B1: 2.393  Sterimol/B2: 3.75386  Sterimol/B3: 4.50782
  Sterimol/B4: 5.6002  Sterimol/L: 19.0962 
 
 Surface and Volume Properties
  Accessible surface: 562.521  Positive charged surface: 394.205  Negative charged surface: 162.933  Volume: 289.5
  Hydrophobic surface: 456.325  Hydrophilic surface: 106.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01805522
IBS-ZINC02215787