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CHEMBRIDGE-ZINC02419994

 MMsINC code: MMs00708912
Type: Neutral
Formula: C10H17N3O4
SMILES:   O=C1NCCN(C(=O)NCC)C1CC(OC)=O
InChI:   InChI=1/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=30.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.43705  SlogP: -0.9206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147489  Sterimol/B1: 3.03851  Sterimol/B2: 3.76111  Sterimol/B3: 5.54767
  Sterimol/B4: 5.85599  Sterimol/L: 11.693 
 
 Surface and Volume Properties
  Accessible surface: 460.52  Positive charged surface: 361.886  Negative charged surface: 98.6334  Volume: 224.125
  Hydrophobic surface: 313.24  Hydrophilic surface: 147.28
 
 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.