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IBS-ZINC02352442

 MMsINC code: MMs01840796
Type: Ionized
Formula: C20H19N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H20N4O4/c1-12(2)17(24-19(26)14-10-6-7-11-15(14)22-23-24)18(25)21-16(20(27)28)13-8-4-3-5-9-13/h3-12,16-17H,1-2H3,(H,21,25)(H,27,28)/p-1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.396 g/mol  logS: -4.68223  SlogP: 1.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134144  Sterimol/B1: 2.4978  Sterimol/B2: 2.68791  Sterimol/B3: 5.14326
  Sterimol/B4: 9.40536  Sterimol/L: 15.0823 
 
 Surface and Volume Properties
  Accessible surface: 632.357  Positive charged surface: 327.281  Negative charged surface: 305.077  Volume: 351.875
  Hydrophobic surface: 469.542  Hydrophilic surface: 162.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01840795
IBS-ZINC02352442