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PUBCHEM-ZINC06521448

 MMsINC code: MMs03779835
Type: Neutral
Formula: C10H13N3O4
SMILES:   O1C(C=CC1N1C=C(C)C(=O)N(N)C1=O)CO
InChI:   InChI=1/C10H13N3O4/c1-6-4-12(10(16)13(11)9(6)15)8-3-2-7(5-14)17-8/h2-4,7-8,14H,5,11H2,1H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=76.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.77943  SlogP: -0.6985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190705  Sterimol/B1: 2.70222  Sterimol/B2: 2.88174  Sterimol/B3: 4.57823
  Sterimol/B4: 6.57036  Sterimol/L: 10.6815 
 
 Surface and Volume Properties
  Accessible surface: 414.466  Positive charged surface: 272.489  Negative charged surface: 141.977  Volume: 208.25
  Hydrophobic surface: 209.436  Hydrophilic surface: 205.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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.