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NCID-ZINC01605165

 MMsINC code: MMs02257447
Type: Neutral
Formula: C6H10N2O3
SMILES:   O=C1N(CC=CN1CO)CO
InChI:   InChI=1/C6H10N2O3/c9-4-7-2-1-3-8(5-10)6(7)11/h1-2,9-10H,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 1.18032  SlogP: -0.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804844  Sterimol/B1: 2.59616  Sterimol/B2: 2.80941  Sterimol/B3: 3.21226
  Sterimol/B4: 5.10573  Sterimol/L: 10.2349 
 
 Surface and Volume Properties
  Accessible surface: 335.258  Positive charged surface: 242.872  Negative charged surface: 92.3853  Volume: 143.5
  Hydrophobic surface: 155.196  Hydrophilic surface: 180.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.