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CHEMBLOCK-ZINC00053827

 MMsINC code: MMs00490505
Type: Neutral
Formula: C13H10N2O
SMILES:   Oc1n[nH]c(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H10N2O/c16-13-8-12(14-15-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=57.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.236 g/mol  logS: -4.04329  SlogP: 2.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261931  Sterimol/B1: 2.3816  Sterimol/B2: 2.99226  Sterimol/B3: 3.22347
  Sterimol/B4: 6.77353  Sterimol/L: 12.7211 
 
 Surface and Volume Properties
  Accessible surface: 410.9  Positive charged surface: 210.279  Negative charged surface: 189.55  Volume: 201.375
  Hydrophobic surface: 288.787  Hydrophilic surface: 122.113
 
 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


MMs00490506
CHEMBLOCK-ZINC00053827