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CHEMBLOCK-ZINC01429799

 MMsINC code: MMs00523060
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C(Nc1nn(cc1)Cc1cc(ccc1)C)c1cccnc1
InChI:   InChI=1/C17H16N4O/c1-13-4-2-5-14(10-13)12-21-9-7-16(20-21)19-17(22)15-6-3-8-18-11-15/h2-11H,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=67.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -2.97986  SlogP: 3.15352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853074  Sterimol/B1: 2.1595  Sterimol/B2: 3.55441  Sterimol/B3: 5.72715
  Sterimol/B4: 6.19157  Sterimol/L: 16.8887 
 
 Surface and Volume Properties
  Accessible surface: 562.572  Positive charged surface: 355.306  Negative charged surface: 207.266  Volume: 289.125
  Hydrophobic surface: 454.636  Hydrophilic surface: 107.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.