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CHEMDIV-ZINC06752499

 MMsINC code: MMs01015688
Type: Neutral
Formula: C15H13N3O
SMILES:   O(c1cc(ccc1)-c1cn[nH]c1N)c1ccccc1
InChI:   InChI=1/C15H13N3O/c16-15-14(10-17-18-15)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-10H,(H3,16,17,18)

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Potential Energy
Epot(MMFF94)=80.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.06215  SlogP: 3.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160501  Sterimol/B1: 2.37263  Sterimol/B2: 2.98218  Sterimol/B3: 5.2253
  Sterimol/B4: 6.3008  Sterimol/L: 13.8921 
 
 Surface and Volume Properties
  Accessible surface: 480.086  Positive charged surface: 289.722  Negative charged surface: 190.364  Volume: 244.625
  Hydrophobic surface: 368.788  Hydrophilic surface: 111.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.