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NCID-ZINC05124373

 MMsINC code: MMs02443551
Type: Ionized
Formula: C5H3N4O4-
SMILES:   O=C1NC(=O)NC(C(=O)[O-])C1=[N+]=[N-]
InChI:   InChI=1/C5H4N4O4/c6-9-1-2(4(11)12)7-5(13)8-3(1)10/h2H,(H,11,12)(H2,7,8,10,13)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.103 g/mol  logS: -0.94959  SlogP: -3.3849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326314  Sterimol/B1: 2.69081  Sterimol/B2: 3.64989  Sterimol/B3: 4.18282
  Sterimol/B4: 5.19324  Sterimol/L: 9.50733 
 
 Surface and Volume Properties
  Accessible surface: 323.921  Positive charged surface: 114.696  Negative charged surface: 209.225  Volume: 131.5
  Hydrophobic surface: 23.192  Hydrophilic surface: 300.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02443550
NCID-ZINC05124373