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PUBCHEM-ZINC05751079

 MMsINC code: MMs03370594
Type: Ionized
Formula: C6H10N3O4-
SMILES:   O=C(NC(C(=O)[O-])C)C(NN=O)C
InChI:   InChI=1/C6H11N3O4/c1-3(8-9-13)5(10)7-4(2)6(11)12/h3-4H,1-2H3,(H,7,10)(H,8,13)(H,11,12)/p-1/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=24.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.163 g/mol  logS: -0.79853  SlogP: -2.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155487  Sterimol/B1: 2.15548  Sterimol/B2: 3.12227  Sterimol/B3: 4.22916
  Sterimol/B4: 4.2739  Sterimol/L: 12.6592 
 
 Surface and Volume Properties
  Accessible surface: 374.69  Positive charged surface: 176.03  Negative charged surface: 198.66  Volume: 159.625
  Hydrophobic surface: 198.176  Hydrophilic surface: 176.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03370593
PUBCHEM-ZINC05751079