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NCID-ZINC04473520

 MMsINC code: MMs02388756
Type: Neutral
Formula: C15H12N2O
SMILES:   Oc1n[nH]c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H12N2O/c18-15-13(11-7-3-1-4-8-11)14(16-17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=58.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -4.59179  SlogP: 3.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160873  Sterimol/B1: 2.4178  Sterimol/B2: 3.30122  Sterimol/B3: 3.62506
  Sterimol/B4: 7.77543  Sterimol/L: 11.4491 
 
 Surface and Volume Properties
  Accessible surface: 445.4  Positive charged surface: 250.21  Negative charged surface: 195.19  Volume: 232.875
  Hydrophobic surface: 327.922  Hydrophilic surface: 117.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02388757
NCID-ZINC04473520