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PUBCHEM-ZINC00175502

 MMsINC code: MMs02636444
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(CO)C(O)C(O)C1NNC(=O)c1ccc(N)cc1
InChI:   InChI=1/C12H17N3O5/c13-7-3-1-6(2-4-7)11(19)14-15-12-10(18)9(17)8(5-16)20-12/h1-4,8-10,12,15-18H,5,13H2,(H,14,19)/t8-,9+,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=119.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.51377  SlogP: -2.0578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101064  Sterimol/B1: 3.26145  Sterimol/B2: 3.36595  Sterimol/B3: 4.42855
  Sterimol/B4: 5.57809  Sterimol/L: 13.7352 
 
 Surface and Volume Properties
  Accessible surface: 491.697  Positive charged surface: 339.024  Negative charged surface: 152.673  Volume: 249.375
  Hydrophobic surface: 246.032  Hydrophilic surface: 245.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.