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IBS-ZINC02127268

 MMsINC code: MMs01791779
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C17H21N3O4/c1-10(2)8-14(17(23)24)19-15(21)11(3)20-9-18-13-7-5-4-6-12(13)16(20)22/h4-7,9-11,14H,8H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.29723  SlogP: 0.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122896  Sterimol/B1: 2.24434  Sterimol/B2: 3.30111  Sterimol/B3: 4.2409
  Sterimol/B4: 8.52001  Sterimol/L: 15.6994 
 
 Surface and Volume Properties
  Accessible surface: 576.538  Positive charged surface: 336.285  Negative charged surface: 240.253  Volume: 316
  Hydrophobic surface: 360.92  Hydrophilic surface: 215.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01791778
IBS-ZINC02127268