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IBS-ZINC05209168

 MMsINC code: MMs01931088
Type: Neutral
Formula: C22H22N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N\N=C\c1ccc(cc1)C)C
InChI:   InChI=1/C22H22N6O3/c1-14-8-10-15(11-9-14)12-23-26-21-24-19-18(20(30)25-22(31)27(19)2)28(21)13-17(29)16-6-4-3-5-7-16/h3-12,17,29H,13H2,1-2H3,(H,24,26)(H,25,30,31)/b23-12+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -5.05737  SlogP: 3.03262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146886  Sterimol/B1: 2.88326  Sterimol/B2: 2.97986  Sterimol/B3: 5.77196
  Sterimol/B4: 8.80991  Sterimol/L: 19.0982 
 
 Surface and Volume Properties
  Accessible surface: 700.468  Positive charged surface: 436.789  Negative charged surface: 263.679  Volume: 389.625
  Hydrophobic surface: 510.46  Hydrophilic surface: 190.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.