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AURORAFEINCHEMIE-ZINC05194577

 MMsINC code: MMs00472721
Type: Neutral
Formula: C14H13N3O3
SMILES:   o1c2c(ncnc2NC(CC)C(O)=O)c2c1cccc2
InChI:   InChI=1/C14H13N3O3/c1-2-9(14(18)19)17-13-12-11(15-7-16-13)8-5-3-4-6-10(8)20-12/h3-7,9H,2H2,1H3,(H,18,19)(H,15,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -4.18109  SlogP: 2.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809151  Sterimol/B1: 2.31603  Sterimol/B2: 2.36578  Sterimol/B3: 5.34955
  Sterimol/B4: 6.91423  Sterimol/L: 14.3228 
 
 Surface and Volume Properties
  Accessible surface: 492.752  Positive charged surface: 317.125  Negative charged surface: 169.924  Volume: 246.875
  Hydrophobic surface: 303.677  Hydrophilic surface: 189.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00472722
AURORAFEINCHEMIE-ZINC05194577