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KEYORGANICS-ZINC03883421

 MMsINC code: MMs02114057
Type: Neutral
Formula: C10H12N2O3
SMILES:   O1CCOC1c1ccc(cc1)/C(=N\O)/N
InChI:   InChI=1/C10H12N2O3/c11-9(12-13)7-1-3-8(4-2-7)10-14-5-6-15-10/h1-4,10,13H,5-6H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.74063  SlogP: 0.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259164  Sterimol/B1: 2.46081  Sterimol/B2: 2.61895  Sterimol/B3: 3.37663
  Sterimol/B4: 4.97884  Sterimol/L: 13.7983 
 
 Surface and Volume Properties
  Accessible surface: 411.823  Positive charged surface: 284.376  Negative charged surface: 127.447  Volume: 191
  Hydrophobic surface: 261.14  Hydrophilic surface: 150.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.