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ASINEX-ZINC00040234

 MMsINC code: MMs00062513
Type: Neutral
Formula: C11H8N2O
SMILES:   o1cccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

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Potential Energy
Epot(MMFF94)=24.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.198 g/mol  logS: -4.05769  SlogP: 2.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01631e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09865  Sterimol/B3: 3.31765
  Sterimol/B4: 4.59229  Sterimol/L: 12.9464 
 
 Surface and Volume Properties
  Accessible surface: 389.314  Positive charged surface: 203.171  Negative charged surface: 186.142  Volume: 180.5
  Hydrophobic surface: 337.086  Hydrophilic surface: 52.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.