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ASINEX-ZINC00290028

 MMsINC code: MMs00110255
Type: Tautomer
Formula: C20H16N6
SMILES:   n1c2c(n(C)c1-c1ccc(cc1)-c1nc3c(n1C)ccnc3)ccnc2
InChI:   InChI=1/C20H16N6/c1-25-17-7-9-21-11-15(17)23-19(25)13-3-5-14(6-4-13)20-24-16-12-22-10-8-18(16)26(20)2/h3-12H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.39 g/mol  logS: -4.86734  SlogP: 4.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623938  Sterimol/B1: 2.11579  Sterimol/B2: 2.18281  Sterimol/B3: 2.70357
  Sterimol/B4: 6.47487  Sterimol/L: 19.5837 
 
 Surface and Volume Properties
  Accessible surface: 576.497  Positive charged surface: 425.123  Negative charged surface: 151.374  Volume: 321.375
  Hydrophobic surface: 504.287  Hydrophilic surface: 72.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00110254
ASINEX-ZINC00290028