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PUBCHEM-ZINC05126158

 MMsINC code: MMs03205836
Type: Ionized
Formula: C24H17N4O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)
cc1
InChI:   InChI=1/C24H18N4O3/c29-23(28-25-13-14-4-6-17(7-5-14)24(30)31)21-12-20(26-27-21)18-11-10-16-9-8-15-2-1-3-19(18)22(15)16/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/p-1/b25-13+

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Potential Energy
Epot(MMFF94)=108.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.425 g/mol  logS: -7.47582  SlogP: 2.45584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00946917  Sterimol/B1: 2.48227  Sterimol/B2: 2.52825  Sterimol/B3: 3.64727
  Sterimol/B4: 7.44291  Sterimol/L: 23.1143 
 
 Surface and Volume Properties
  Accessible surface: 692.815  Positive charged surface: 363.41  Negative charged surface: 319.242  Volume: 377.5
  Hydrophobic surface: 467.995  Hydrophilic surface: 224.82
 
 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:


MMs03205835
PUBCHEM-ZINC05126158