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PUBCHEM-ZINC05126128

 MMsINC code: MMs03205816
Type: Ionized
Formula: C22H15N4O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H16N4O3/c27-21(26-23-13-14-5-7-16(8-6-14)22(28)29)20-12-19(24-25-20)18-10-9-15-3-1-2-4-17(15)11-18/h1-13H,(H,24,25)(H,26,27)(H,28,29)/p-1/b23-13+

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Potential Energy
Epot(MMFF94)=90.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.387 g/mol  logS: -6.63002  SlogP: 2.3573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00141289  Sterimol/B1: 2.21351  Sterimol/B2: 2.56538  Sterimol/B3: 3.97307
  Sterimol/B4: 4.49786  Sterimol/L: 24.1052 
 
 Surface and Volume Properties
  Accessible surface: 675.191  Positive charged surface: 325.688  Negative charged surface: 337.768  Volume: 354.625
  Hydrophobic surface: 440.429  Hydrophilic surface: 234.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03205815
PUBCHEM-ZINC05126128