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IBS-ZINC05164025

 MMsINC code: MMs01926514
Type: Neutral
Formula: C20H19N5O4
SMILES:   o1c2c(nc1N\C(=N\C=C(\C(=O)C)/C(=O)Nc1ccccc1OC)\N)cccc2
InChI:   InChI=1/C20H19N5O4/c1-12(26)13(18(27)23-14-7-3-5-9-16(14)28-2)11-22-19(21)25-20-24-15-8-4-6-10-17(15)29-20/h3-11H,1-2H3,(H,23,27)(H3,21,22,24,25)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -5.52838  SlogP: 2.6746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0177204  Sterimol/B1: 1.98878  Sterimol/B2: 2.89645  Sterimol/B3: 3.29079
  Sterimol/B4: 8.60061  Sterimol/L: 19.3265 
 
 Surface and Volume Properties
  Accessible surface: 647.878  Positive charged surface: 440.553  Negative charged surface: 207.326  Volume: 359.625
  Hydrophobic surface: 472.827  Hydrophilic surface: 175.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.