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NCID-ZINC04720731

 MMsINC code: MMs02396610
Type: Neutral
Formula: C5H3N4O4+
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1[N+]#N
InChI:   InChI=1/C5H2N4O4/c6-9-1-2(4(11)12)7-5(13)8-3(1)10/h(H2-,7,8,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-43.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.103 g/mol  logS: -0.78434  SlogP: -1.02492  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.00059e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 4.06319
  Sterimol/B4: 5.25312  Sterimol/L: 9.4936 
 
 Surface and Volume Properties
  Accessible surface: 313.148  Positive charged surface: 148.062  Negative charged surface: 165.086  Volume: 130.875
  Hydrophobic surface: 16.605  Hydrophilic surface: 296.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02396611
NCID-ZINC04720731