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PUBCHEM-ZINC05502239

 MMsINC code: MMs03289369
Type: Ionized
Formula: C4H7N4O5-
SMILES:   O=C([O-])C(NC(=O)N)CN(O)N=O
InChI:   InChI=1/C4H8N4O5/c5-4(11)6-2(3(9)10)1-8(13)7-12/h2,13H,1H2,(H,9,10)(H3,5,6,11)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.123 g/mol  logS: 0.10529  SlogP: -2.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133213  Sterimol/B1: 2.48168  Sterimol/B2: 3.54486  Sterimol/B3: 4.56161
  Sterimol/B4: 4.60047  Sterimol/L: 9.58917 
 
 Surface and Volume Properties
  Accessible surface: 335.745  Positive charged surface: 148.208  Negative charged surface: 187.537  Volume: 142.375
  Hydrophobic surface: 117.283  Hydrophilic surface: 218.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03289368
PUBCHEM-ZINC05502239