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ASINEX-ZINC04832928

 MMsINC code: MMs00375873
Type: Neutral
Formula: C15H13N5O
SMILES:   Oc1ccc(N=Nc2nc([nH]n2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C15H13N5O/c1-10-2-4-11(5-3-10)14-16-15(20-18-14)19-17-12-6-8-13(21)9-7-12/h2-9,21H,1H3,(H,16,18,20)/b19-17+

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Potential Energy
Epot(MMFF94)=68.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -5.27555  SlogP: 3.90112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256701  Sterimol/B1: 2.2185  Sterimol/B2: 2.51319  Sterimol/B3: 3.19125
  Sterimol/B4: 4.99036  Sterimol/L: 18.9372 
 
 Surface and Volume Properties
  Accessible surface: 543.409  Positive charged surface: 304.324  Negative charged surface: 239.084  Volume: 263.125
  Hydrophobic surface: 413.055  Hydrophilic surface: 130.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.