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IBS-ZINC00503439

 MMsINC code: MMs01741987
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1nc2c(cc1)cccc2N
InChI:   InChI=1/C10H8N2O2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,11H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=70.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.81662  SlogP: 1.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11749e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09874  Sterimol/B3: 4.00241
  Sterimol/B4: 5.12032  Sterimol/L: 11.4904 
 
 Surface and Volume Properties
  Accessible surface: 370.633  Positive charged surface: 213.193  Negative charged surface: 151.905  Volume: 168.875
  Hydrophobic surface: 194.85  Hydrophilic surface: 175.783
 
 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


MMs01741988
IBS-ZINC00503439