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NCID-ZINC04775674

 MMsINC code: MMs02404196
Type: Neutral
Formula: C5H5N3O4
SMILES:   O=C1NC(=O)NC=C1C(=O)NO
InChI:   InChI=1/C5H5N3O4/c9-3-2(4(10)8-12)1-6-5(11)7-3/h1,12H,(H,8,10)(H2,6,7,9,11)

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Potential Energy
Epot(MMFF94)=4.62282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.112 g/mol  logS: -0.50459  SlogP: -1.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000821096  Sterimol/B1: 2.097  Sterimol/B2: 2.13958  Sterimol/B3: 2.53601
  Sterimol/B4: 4.99472  Sterimol/L: 11.2161 
 
 Surface and Volume Properties
  Accessible surface: 313.5  Positive charged surface: 168.74  Negative charged surface: 144.759  Volume: 127.375
  Hydrophobic surface: 43.0401  Hydrophilic surface: 270.4599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.