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IBS-ZINC04527969

 MMsINC code: MMs01886680
Type: Neutral
Formula: C20H16N4O3
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1)C(=O)N\N=C\C=C\c1ccccc1
InChI:   InChI=1/C20H16N4O3/c25-20(24-21-10-4-7-14-5-2-1-3-6-14)17-12-16(22-23-17)15-8-9-18-19(11-15)27-13-26-18/h1-12H,13H2,(H,22,23)(H,24,25)/b7-4+,21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -4.98321  SlogP: 3.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00109463  Sterimol/B1: 2.30034  Sterimol/B2: 2.71341  Sterimol/B3: 3.55106
  Sterimol/B4: 4.42987  Sterimol/L: 24.0864 
 
 Surface and Volume Properties
  Accessible surface: 657.007  Positive charged surface: 366.615  Negative charged surface: 290.392  Volume: 333.875
  Hydrophobic surface: 455.469  Hydrophilic surface: 201.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.