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NANOSIN-ZINC01509246

 MMsINC code: MMs02196188
Type: Neutral
Formula: C13H17N3O3
SMILES:   O1CC(=NCC1)N(C(=O)NC)c1ccc(OC)cc1
InChI:   InChI=1/C13H17N3O3/c1-14-13(17)16(12-9-19-8-7-15-12)10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.14614  SlogP: 1.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771255  Sterimol/B1: 2.25393  Sterimol/B2: 2.75634  Sterimol/B3: 3.97889
  Sterimol/B4: 8.35367  Sterimol/L: 14.0669 
 
 Surface and Volume Properties
  Accessible surface: 492.054  Positive charged surface: 389.908  Negative charged surface: 102.146  Volume: 250.125
  Hydrophobic surface: 429.125  Hydrophilic surface: 62.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.