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MAYBRIDGE-ZINC02557737

 MMsINC code: MMs02159667
Type: Tautomer
Formula: C12H14ClN5
SMILES:   Clc1c(nc(nc1NCCN)-c1cccnc1)C
InChI:   InChI=1/C12H14ClN5/c1-8-10(13)12(16-6-4-14)18-11(17-8)9-3-2-5-15-7-9/h2-3,5,7H,4,6,14H2,1H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.732 g/mol  logS: -2.56202  SlogP: 1.87102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165007  Sterimol/B1: 2.15005  Sterimol/B2: 2.492  Sterimol/B3: 2.51757
  Sterimol/B4: 9.27813  Sterimol/L: 14.0778 
 
 Surface and Volume Properties
  Accessible surface: 492.933  Positive charged surface: 337.487  Negative charged surface: 150.409  Volume: 245.875
  Hydrophobic surface: 372.789  Hydrophilic surface: 120.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02159666
MAYBRIDGE-ZINC02557737