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ASINEX-ZINC03880878

 MMsINC code: MMs00291561
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h4-6H2,1-3H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -1.03698  SlogP: 0.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134215  Sterimol/B1: 2.422  Sterimol/B2: 2.82546  Sterimol/B3: 4.7668
  Sterimol/B4: 5.16121  Sterimol/L: 11.5972 
 
 Surface and Volume Properties
  Accessible surface: 411.016  Positive charged surface: 305.416  Negative charged surface: 105.6  Volume: 194.5
  Hydrophobic surface: 254.549  Hydrophilic surface: 156.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.