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ASINEX-ZINC00075463

 MMsINC code: MMs00069970
Type: Tautomer
Formula: C12H15N5
SMILES:   n1c(c2cc(C)c(cc2nc1NC(N)=N)C)C
InChI:   InChI=1/C12H15N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5H,1-3H3,(H4,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.287 g/mol  logS: -4.34745  SlogP: 1.86043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132613  Sterimol/B1: 2.09014  Sterimol/B2: 2.62897  Sterimol/B3: 3.79485
  Sterimol/B4: 5.27698  Sterimol/L: 14.0657 
 
 Surface and Volume Properties
  Accessible surface: 450.886  Positive charged surface: 310.041  Negative charged surface: 136.165  Volume: 225.875
  Hydrophobic surface: 274.416  Hydrophilic surface: 176.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00069969
ASINEX-ZINC00075463