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NANOSIN-ZINC01877451

 MMsINC code: MMs02199240
Type: Neutral
Formula: C21H17N3O5
SMILES:   O1c2cc(ccc2OC1)C(=O)NCC(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C21H17N3O5/c25-17-7-5-13-3-1-2-4-15(13)16(17)10-23-24-20(26)11-22-21(27)14-6-8-18-19(9-14)29-12-28-18/h1-10,25H,11-12H2,(H,22,27)(H,24,26)/b23-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.383 g/mol  logS: -5.18175  SlogP: 2.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267297  Sterimol/B1: 2.44627  Sterimol/B2: 2.77282  Sterimol/B3: 3.44509
  Sterimol/B4: 6.22854  Sterimol/L: 22.9564 
 
 Surface and Volume Properties
  Accessible surface: 661.813  Positive charged surface: 396.11  Negative charged surface: 254.632  Volume: 352.625
  Hydrophobic surface: 452.616  Hydrophilic surface: 209.197
 
 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.