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CHEMBLOCK-ZINC01430183

 MMsINC code: MMs00523316
Type: Tautomer
Formula: C19H18N6
SMILES:   n12c3c(nc1N=C(NC2c1c2c(n(C)c1C)cccc2)N)cccc3
InChI:   InChI=1/C19H18N6/c1-11-16(12-7-3-5-9-14(12)24(11)2)17-22-18(20)23-19-21-13-8-4-6-10-15(13)25(17)19/h3-10,17H,1-2H3,(H3,20,21,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.395 g/mol  logS: -4.83917  SlogP: 3.38742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288405  Sterimol/B1: 2.67683  Sterimol/B2: 2.69195  Sterimol/B3: 5.88523
  Sterimol/B4: 8.40559  Sterimol/L: 13.0749 
 
 Surface and Volume Properties
  Accessible surface: 539.87  Positive charged surface: 336.056  Negative charged surface: 199.404  Volume: 313.375
  Hydrophobic surface: 395.437  Hydrophilic surface: 144.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00523315
CHEMBLOCK-ZINC01430183