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IFLAB-ZINC04291486

 MMsINC code: MMs02036337
Type: Neutral
Formula: C6H10N2O3
SMILES:   O=C1NCCNC1CC(O)=O
InChI:   InChI=1/C6H10N2O3/c9-5(10)3-4-6(11)8-2-1-7-4/h4,7H,1-3H2,(H,8,11)(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=33.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.44335  SlogP: -1.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103991  Sterimol/B1: 2.4789  Sterimol/B2: 2.73442  Sterimol/B3: 3.14015
  Sterimol/B4: 5.54272  Sterimol/L: 10.8405 
 
 Surface and Volume Properties
  Accessible surface: 325.599  Positive charged surface: 239.379  Negative charged surface: 86.2199  Volume: 139.5
  Hydrophobic surface: 147.622  Hydrophilic surface: 177.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02036338
IFLAB-ZINC04291486