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PUBCHEM-ZINC05126165

 MMsINC code: MMs03205842
Type: Ionized
Formula: C20H15N4O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C20H16N4O3/c25-19(24-21-11-12-5-7-14(8-6-12)20(26)27)18-16-10-9-13-3-1-2-4-15(13)17(16)22-23-18/h1-8,11H,9-10H2,(H,22,23)(H,24,25)(H,26,27)/p-1/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.365 g/mol  logS: -5.28449  SlogP: 1.30264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00383906  Sterimol/B1: 2.70209  Sterimol/B2: 3.01499  Sterimol/B3: 3.90148
  Sterimol/B4: 4.59187  Sterimol/L: 21.7553 
 
 Surface and Volume Properties
  Accessible surface: 620.808  Positive charged surface: 340.186  Negative charged surface: 280.622  Volume: 329
  Hydrophobic surface: 391.258  Hydrophilic surface: 229.55
 
 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:


MMs03205841
PUBCHEM-ZINC05126165