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APOLLO-ZINC02381196

 MMsINC code: MMs00051667
Type: Neutral
Formula: C7H15N3O3
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)NN
InChI:   InChI=1/C7H15N3O3/c1-7(2,3)13-6(12)9-4-5(11)10-8/h4,8H2,1-3H3,(H,9,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=48.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.215 g/mol  logS: -1.08005  SlogP: -0.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672088  Sterimol/B1: 2.30005  Sterimol/B2: 2.53551  Sterimol/B3: 4.01374
  Sterimol/B4: 4.923  Sterimol/L: 14.0581 
 
 Surface and Volume Properties
  Accessible surface: 409.629  Positive charged surface: 287.151  Negative charged surface: 122.478  Volume: 179.5
  Hydrophobic surface: 167.431  Hydrophilic surface: 242.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.