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IBS-ZINC01468991

 MMsINC code: MMs01769948
Type: Neutral
Formula: C18H14N4O4
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C18H14N4O4/c23-15-4-2-1-3-12(15)9-19-22-18(24)14-8-13(20-21-14)11-5-6-16-17(7-11)26-10-25-16/h1-9,23H,10H2,(H,20,21)(H,22,24)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -4.11544  SlogP: 2.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202232  Sterimol/B1: 2.28409  Sterimol/B2: 2.73297  Sterimol/B3: 3.00608
  Sterimol/B4: 5.10397  Sterimol/L: 21.7898 
 
 Surface and Volume Properties
  Accessible surface: 609.9  Positive charged surface: 366.464  Negative charged surface: 243.436  Volume: 313.125
  Hydrophobic surface: 383.697  Hydrophilic surface: 226.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.