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AURORAFEINCHEMIE-ZINC02135911

 MMsINC code: MMs00451291
Type: Ionized
Formula: C19H16N3O5-
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN1C=Nc2c(cccc2)C1=O)C(=O)[O-]
InChI:   InChI=1/C19H17N3O5/c23-13-7-5-12(6-8-13)9-16(19(26)27)21-17(24)10-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11,16,23H,9-10H2,(H,21,24)(H,26,27)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.353 g/mol  logS: -3.87802  SlogP: -0.01483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923496  Sterimol/B1: 2.70571  Sterimol/B2: 4.88341  Sterimol/B3: 5.89435
  Sterimol/B4: 6.25944  Sterimol/L: 14.8539 
 
 Surface and Volume Properties
  Accessible surface: 596.328  Positive charged surface: 332.616  Negative charged surface: 263.712  Volume: 333
  Hydrophobic surface: 367.023  Hydrophilic surface: 229.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00451290
AURORAFEINCHEMIE-ZINC02135911