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IBS-ZINC04729322

 MMsINC code: MMs01889955
Type: Neutral
Formula: C19H20N6O2
SMILES:   O=C1NN=C(NC1CC(=O)N\N=C(\C)/c1ccncc1)Cc1ccccc1
InChI:   InChI=1/C19H20N6O2/c1-13(15-7-9-20-10-8-15)22-24-18(26)12-16-19(27)25-23-17(21-16)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,23)(H,24,26)(H,25,27)/b22-13+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.409 g/mol  logS: -3.23023  SlogP: 0.95607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993245  Sterimol/B1: 1.969  Sterimol/B2: 4.53227  Sterimol/B3: 6.37898
  Sterimol/B4: 6.79557  Sterimol/L: 18.5201 
 
 Surface and Volume Properties
  Accessible surface: 647.542  Positive charged surface: 424.235  Negative charged surface: 223.307  Volume: 342.75
  Hydrophobic surface: 473.546  Hydrophilic surface: 173.996
 
 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.