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NCID-ZINC01616167

 MMsINC code: MMs02265721
Type: Neutral
Formula: C15H11N3O3
SMILES:   OC(=O)C=1n2c(N=CC=1)c(C(=O)N)c(c2)-c1ccccc1
InChI:   InChI=1/C15H11N3O3/c16-13(19)12-10(9-4-2-1-3-5-9)8-18-11(15(20)21)6-7-17-14(12)18/h1-8H,(H2,16,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=55.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -3.58476  SlogP: 1.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073087  Sterimol/B1: 3.11032  Sterimol/B2: 3.36019  Sterimol/B3: 4.24544
  Sterimol/B4: 6.32257  Sterimol/L: 13.7351 
 
 Surface and Volume Properties
  Accessible surface: 490.153  Positive charged surface: 270.025  Negative charged surface: 220.128  Volume: 250.375
  Hydrophobic surface: 255.339  Hydrophilic surface: 234.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02265722
NCID-ZINC01616167