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PUBCHEM-ZINC06031180

 MMsINC code: MMs03503713
Type: Neutral
Formula: C5H7N3O3
SMILES:   O=C1NC(=O)N(N=O)CC1C
InChI:   InChI=1/C5H7N3O3/c1-3-2-8(7-11)5(10)6-4(3)9/h3H,2H2,1H3,(H,6,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=8.01858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: -0.65752  SlogP: -0.1443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319191  Sterimol/B1: 2.16837  Sterimol/B2: 2.85781  Sterimol/B3: 4.45612
  Sterimol/B4: 4.5784  Sterimol/L: 8.78199 
 
 Surface and Volume Properties
  Accessible surface: 301.689  Positive charged surface: 157.391  Negative charged surface: 144.298  Volume: 126.375
  Hydrophobic surface: 169.313  Hydrophilic surface: 132.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.