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ASINEX-ZINC04114791

 MMsINC code: MMs00304568
Type: Neutral
Formula: C15H14N4O
SMILES:   Oc1ccc(N=Nc2nc3c(n2CC)cccc3)cc1
InChI:   InChI=1/C15H14N4O/c1-2-19-14-6-4-3-5-13(14)16-15(19)18-17-11-7-9-12(20)10-8-11/h3-10,20H,2H2,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=49.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -4.15839  SlogP: 4.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189403  Sterimol/B1: 2.09168  Sterimol/B2: 2.55537  Sterimol/B3: 3.44119
  Sterimol/B4: 7.66376  Sterimol/L: 16.3856 
 
 Surface and Volume Properties
  Accessible surface: 511.702  Positive charged surface: 299.821  Negative charged surface: 211.882  Volume: 257.75
  Hydrophobic surface: 402.411  Hydrophilic surface: 109.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.