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AURORAFEINCHEMIE-ZINC02136900

 MMsINC code: MMs00451310
Type: Ionized
Formula: C19H16N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCC(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C19H17N3O4/c23-16(21-17(19(25)26)13-6-2-1-3-7-13)10-11-22-12-20-15-9-5-4-8-14(15)18(22)24/h1-9,12,17H,10-11H2,(H,21,23)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.354 g/mol  logS: -4.06042  SlogP: 0.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733745  Sterimol/B1: 2.4723  Sterimol/B2: 3.11369  Sterimol/B3: 5.62141
  Sterimol/B4: 6.22761  Sterimol/L: 17.1648 
 
 Surface and Volume Properties
  Accessible surface: 599.183  Positive charged surface: 329.009  Negative charged surface: 270.174  Volume: 323.25
  Hydrophobic surface: 418.282  Hydrophilic surface: 180.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00451309
AURORAFEINCHEMIE-ZINC02136900