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IFLAB-ZINC02701916

 MMsINC code: MMs01996269
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NCCNC1CC(OCCC)=O
InChI:   InChI=1/C9H16N2O3/c1-2-5-14-8(12)6-7-9(13)11-4-3-10-7/h7,10H,2-6H2,1H3,(H,11,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.49796  SlogP: -0.5823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417996  Sterimol/B1: 2.95826  Sterimol/B2: 3.06305  Sterimol/B3: 3.49126
  Sterimol/B4: 4.69531  Sterimol/L: 14.7499 
 
 Surface and Volume Properties
  Accessible surface: 429.729  Positive charged surface: 334.265  Negative charged surface: 95.4641  Volume: 194.625
  Hydrophobic surface: 285.921  Hydrophilic surface: 143.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.