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IFLAB-ZINC04136062

 MMsINC code: MMs02020127
Type: Neutral
Formula: C20H18N4O5
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1)C(=O)N\N=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H18N4O5/c1-26-16-5-3-12(7-18(16)27-2)10-21-24-20(25)15-9-14(22-23-15)13-4-6-17-19(8-13)29-11-28-17/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -4.57815  SlogP: 2.5865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0027637  Sterimol/B1: 1.969  Sterimol/B2: 2.38013  Sterimol/B3: 2.72535
  Sterimol/B4: 7.58932  Sterimol/L: 23.2701 
 
 Surface and Volume Properties
  Accessible surface: 692.189  Positive charged surface: 472.826  Negative charged surface: 219.364  Volume: 357.625
  Hydrophobic surface: 474.564  Hydrophilic surface: 217.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.