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SIAL-ZINC04543801

 MMsINC code: MMs03921623
Type: Neutral
Formula: C9H16N3O3-
SMILES:   O(C(=O)C(NC(=O)[CH-]N=N)CCCC)C
InChI:   InChI=1/C9H16N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h6-7,10H,3-5H2,1-2H3,(H,12,13)/q-1/b11-10+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.08455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.85765  SlogP: 1.02716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756919  Sterimol/B1: 2.96882  Sterimol/B2: 3.03652  Sterimol/B3: 4.3968
  Sterimol/B4: 8.0472  Sterimol/L: 12.8514 
 
 Surface and Volume Properties
  Accessible surface: 466.011  Positive charged surface: 294.234  Negative charged surface: 171.777  Volume: 208.375
  Hydrophobic surface: 268.312  Hydrophilic surface: 197.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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.