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ASINEX-ZINC04243978

 MMsINC code: MMs00321453
Type: Tautomer
Formula: C14H14N4
SMILES:   [nH]1c2c(nc1Cc1ccc(N)cc1)cc(N)cc2
InChI:   InChI=1/C14H14N4/c15-10-3-1-9(2-4-10)7-14-17-12-6-5-11(16)8-13(12)18-14/h1-6,8H,7,15-16H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -2.88109  SlogP: 2.31807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914529  Sterimol/B1: 2.46433  Sterimol/B2: 4.02168  Sterimol/B3: 4.46575
  Sterimol/B4: 4.97088  Sterimol/L: 14.2606 
 
 Surface and Volume Properties
  Accessible surface: 478.354  Positive charged surface: 318.356  Negative charged surface: 159.999  Volume: 234.125
  Hydrophobic surface: 315.53  Hydrophilic surface: 162.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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:


MMs00321452
ASINEX-ZINC04243978