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IBS-ZINC02127137

 MMsINC code: MMs01791744
Type: Neutral
Formula: C19H17N3O5
SMILES:   O=C1N(C(C(=O)NC(C(O)=O)C)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N3O5/c1-11(18(25)26)20-16(23)15(12-7-3-2-4-8-12)22-17(24)13-9-5-6-10-14(13)21-19(22)27/h2-11,15H,1H3,(H,20,23)(H,21,27)(H,25,26)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.09543  SlogP: 2.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162483  Sterimol/B1: 2.16995  Sterimol/B2: 4.25748  Sterimol/B3: 4.89248
  Sterimol/B4: 9.49312  Sterimol/L: 16.0253 
 
 Surface and Volume Properties
  Accessible surface: 581.571  Positive charged surface: 330.626  Negative charged surface: 250.945  Volume: 328.625
  Hydrophobic surface: 382.201  Hydrophilic surface: 199.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01791745
IBS-ZINC02127137