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PUBCHEM-ZINC05939814

 MMsINC code: MMs03453648
Type: Neutral
Formula: C19H17N3O5
SMILES:   Oc1c2c(nc3c1cccc3)c(ccc2)C(=O)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C19H17N3O5/c20-15(23)9-8-14(19(26)27)22-18(25)12-6-3-5-11-16(12)21-13-7-2-1-4-10(13)17(11)24/h1-7,14H,8-9H2,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.96237  SlogP: 1.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965573  Sterimol/B1: 3.40951  Sterimol/B2: 3.49409  Sterimol/B3: 5.50841
  Sterimol/B4: 6.90473  Sterimol/L: 16.9955 
 
 Surface and Volume Properties
  Accessible surface: 610.111  Positive charged surface: 356.969  Negative charged surface: 242.07  Volume: 327.125
  Hydrophobic surface: 333.423  Hydrophilic surface: 276.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03453649
PUBCHEM-ZINC05939814