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IBS-ZINC04834875

 MMsINC code: MMs01899866
Type: Neutral
Formula: C16H16N4O2
SMILES:   o1c2nc(nc(c2cc1C)C)N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C16H16N4O2/c1-10-8-14-11(2)18-16(19-15(14)22-10)20-17-9-12-4-6-13(21-3)7-5-12/h4-9H,1-3H3,(H,18,19,20)/b17-9+

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Potential Energy
Epot(MMFF94)=71.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -5.3985  SlogP: 3.29424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587536  Sterimol/B1: 2.2139  Sterimol/B2: 2.51213  Sterimol/B3: 2.51336
  Sterimol/B4: 8.16991  Sterimol/L: 16.7089 
 
 Surface and Volume Properties
  Accessible surface: 574.135  Positive charged surface: 383.105  Negative charged surface: 185.216  Volume: 285.125
  Hydrophobic surface: 453.423  Hydrophilic surface: 120.712
 
 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.