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NANOSIN-ZINC01515334

 MMsINC code: MMs02198435
Type: Neutral
Formula: C21H15N3O
SMILES:   Oc1ccc(cc1)-c1nc(nc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H15N3O/c25-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)22-20(24-21)16-9-5-2-6-10-16/h1-14,25H

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Potential Energy
Epot(MMFF94)=54.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.371 g/mol  logS: -8.14523  SlogP: 4.5782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0015053  Sterimol/B1: 2.10597  Sterimol/B2: 2.21764  Sterimol/B3: 2.42554
  Sterimol/B4: 12.0914  Sterimol/L: 14.7676 
 
 Surface and Volume Properties
  Accessible surface: 588.957  Positive charged surface: 288.427  Negative charged surface: 283.923  Volume: 317.625
  Hydrophobic surface: 500.231  Hydrophilic surface: 88.726
 
 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.