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IBS-ZINC05063860

 MMsINC code: MMs01920389
Type: Neutral
Formula: C21H20N6O3
SMILES:   Oc1cc(ccc1)\C=N\n1c2nc3c(nc2c(C(=O)NCCOC)c1N)cccc3
InChI:   InChI=1/C21H20N6O3/c1-30-10-9-23-21(29)17-18-20(26-16-8-3-2-7-15(16)25-18)27(19(17)22)24-12-13-5-4-6-14(28)11-13/h2-8,11-12,28H,9-10,22H2,1H3,(H,23,29)/b24-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.51251  SlogP: 2.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117863  Sterimol/B1: 2.16046  Sterimol/B2: 2.718  Sterimol/B3: 6.93776
  Sterimol/B4: 10.2952  Sterimol/L: 17.9636 
 
 Surface and Volume Properties
  Accessible surface: 713.838  Positive charged surface: 472.522  Negative charged surface: 241.316  Volume: 376.75
  Hydrophobic surface: 513.928  Hydrophilic surface: 199.91
 
 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.