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IBS-ZINC04869536

MMsINC code: MMs01902885

Type: Neutral
Formula: C20H19N5O2
SMILES:   O(C)c1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1OC
InChI:   InChI=1/C20H19N5O2/c1-13-5-4-6-15(9-13)25-20-16(11-23-25)19(21-12-22-20)24-14-7-8-17(26-2)18(10-14)27-3/h4-12H,1-3H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -5.55909  SlogP: 3.88472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163261  Sterimol/B1: 2.55745  Sterimol/B2: 3.68278  Sterimol/B3: 3.86554
  Sterimol/B4: 5.76593  Sterimol/L: 19.649 
 
 Surface and Volume Properties
  Accessible surface: 641.008  Positive charged surface: 463.693  Negative charged surface: 171.908  Volume: 344.5
  Hydrophobic surface: 548.975  Hydrophilic surface: 92.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.