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NCID-ZINC01682616

 MMsINC code: MMs02316282
Type: Ionized
Formula: C4H7N4O4-
SMILES:   O=C([O-])CCNC(N[N+](=O)[O-])=N
InChI:   InChI=1/C4H8N4O4/c5-4(7-8(11)12)6-2-1-3(9)10/h1-2H2,(H,9,10)(H3,5,6,7)/p-1

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Potential Energy
Epot(MMFF94)=-52.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.124 g/mol  logS: -0.81593  SlogP: -2.56793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228011  Sterimol/B1: 2.37232  Sterimol/B2: 2.3732  Sterimol/B3: 3.1843
  Sterimol/B4: 3.35774  Sterimol/L: 12.71 
 
 Surface and Volume Properties
  Accessible surface: 343.995  Positive charged surface: 160.376  Negative charged surface: 183.619  Volume: 135.875
  Hydrophobic surface: 65.7647  Hydrophilic surface: 278.2303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02316281
NCID-ZINC01682616