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ASINEX-ZINC00205950

 MMsINC code: MMs00092119
Type: Tautomer
Formula: C16H18N6
SMILES:   n1c(cc(nc1NC(=N)N1N=CCC1c1ccccc1)C)C
InChI:   InChI=1/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.362 g/mol  logS: -3.69224  SlogP: 2.96841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999589  Sterimol/B1: 2.04087  Sterimol/B2: 2.55694  Sterimol/B3: 5.57871
  Sterimol/B4: 8.38627  Sterimol/L: 14.2179 
 
 Surface and Volume Properties
  Accessible surface: 555.687  Positive charged surface: 379.771  Negative charged surface: 175.915  Volume: 289.375
  Hydrophobic surface: 450.614  Hydrophilic surface: 105.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00092118
ASINEX-ZINC00205950