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ASINEX-ZINC01926701

 MMsINC code: MMs00260089
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1NCCN(C)C1CC(O)=O
InChI:   InChI=1/C7H12N2O3/c1-9-3-2-8-7(12)5(9)4-6(10)11/h5H,2-4H2,1H3,(H,8,12)(H,10,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: 0.3124  SlogP: -1.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288368  Sterimol/B1: 1.99832  Sterimol/B2: 2.991  Sterimol/B3: 3.46632
  Sterimol/B4: 6.24297  Sterimol/L: 9.87508 
 
 Surface and Volume Properties
  Accessible surface: 340.142  Positive charged surface: 264.6  Negative charged surface: 75.5416  Volume: 155.5
  Hydrophobic surface: 196.283  Hydrophilic surface: 143.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.