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PUBCHEM-ZINC00874680

 MMsINC code: MMs02740553
Type: Neutral
Formula: C15H11N3O4
SMILES:   o1c(nnc1-c1ccncc1)-c1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C15H11N3O4/c19-13(20)9-21-12-3-1-10(2-4-12)14-17-18-15(22-14)11-5-7-16-8-6-11/h1-8H,9H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -4.82565  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221174  Sterimol/B1: 2.37284  Sterimol/B2: 2.37728  Sterimol/B3: 2.46447
  Sterimol/B4: 6.76161  Sterimol/L: 18.8438 
 
 Surface and Volume Properties
  Accessible surface: 530.918  Positive charged surface: 318.825  Negative charged surface: 212.092  Volume: 265
  Hydrophobic surface: 341.685  Hydrophilic surface: 189.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02740554
PUBCHEM-ZINC00874680