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ASINEX-ZINC00102470

 MMsINC code: MMs00075277
Type: Tautomer
Formula: C15H19N5
SMILES:   n1c(cc(nc1NC(NC(C)c1ccccc1)=N)C)C
InChI:   InChI=1/C15H19N5/c1-10-9-11(2)18-15(17-10)20-14(16)19-12(3)13-7-5-4-6-8-13/h4-9,12H,1-3H3,(H3,16,17,18,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.645674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -3.85544  SlogP: 2.88641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090492  Sterimol/B1: 2.43982  Sterimol/B2: 2.75249  Sterimol/B3: 4.18872
  Sterimol/B4: 7.91237  Sterimol/L: 14.7702 
 
 Surface and Volume Properties
  Accessible surface: 514.081  Positive charged surface: 326.438  Negative charged surface: 187.643  Volume: 273
  Hydrophobic surface: 388.038  Hydrophilic surface: 126.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00075276
ASINEX-ZINC00102470