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PUBCHEM-ZINC03107032

 MMsINC code: MMs02994964
Type: Neutral
Formula: C14H13N3O3
SMILES:   O=C1c2c(n(nc2C)C)N(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C14H13N3O3/c1-8-12-13(20)9-5-3-4-6-10(9)17(7-11(18)19)14(12)16(2)15-8/h3-6H,7H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -2.514  SlogP: 1.85482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632592  Sterimol/B1: 2.97359  Sterimol/B2: 3.09957  Sterimol/B3: 3.13188
  Sterimol/B4: 8.15548  Sterimol/L: 12.1949 
 
 Surface and Volume Properties
  Accessible surface: 454.204  Positive charged surface: 274.893  Negative charged surface: 179.311  Volume: 244.125
  Hydrophobic surface: 318.229  Hydrophilic surface: 135.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02994965
PUBCHEM-ZINC03107032