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ENAMINE-ZINC05071998

 MMsINC code: MMs01583170
Type: Neutral
Formula: C21H16N4O
SMILES:   Oc1ccc(N=Nc2[nH]c(c(n2)-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C21H16N4O/c26-18-13-11-17(12-14-18)24-25-21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16/h1-14,26H,(H,22,23)/b25-24+

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Potential Energy
Epot(MMFF94)=85.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.386 g/mol  logS: -6.91205  SlogP: 5.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225313  Sterimol/B1: 2.85429  Sterimol/B2: 2.90436  Sterimol/B3: 3.30061
  Sterimol/B4: 9.03001  Sterimol/L: 17.7529 
 
 Surface and Volume Properties
  Accessible surface: 622.669  Positive charged surface: 353.275  Negative charged surface: 269.395  Volume: 331.625
  Hydrophobic surface: 518.995  Hydrophilic surface: 103.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.