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ASINEX-ZINC00568682

 MMsINC code: MMs00139929
Type: Neutral
Formula: C12H11N3O3
SMILES:   OC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C12H11N3O3/c1-7-4-2-3-5-8(7)15-11(16)9-10(12(17)18)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=53.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -2.3948  SlogP: 1.66862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220458  Sterimol/B1: 2.18275  Sterimol/B2: 2.35059  Sterimol/B3: 3.02937
  Sterimol/B4: 6.71305  Sterimol/L: 13.1383 
 
 Surface and Volume Properties
  Accessible surface: 449.147  Positive charged surface: 291.298  Negative charged surface: 157.848  Volume: 220.5
  Hydrophobic surface: 291.357  Hydrophilic surface: 157.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00139930
ASINEX-ZINC00568682