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NCID-ZINC05014898

 MMsINC code: MMs02428495
Type: Neutral
Formula: C5H7N3O3
SMILES:   OC(=O)C(N)CC(=O)C=[N+]=[N-]
InChI:   InChI=1/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4H,1,6H2,(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=24.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: 0.25497  SlogP: -1.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960681  Sterimol/B1: 2.52026  Sterimol/B2: 2.57089  Sterimol/B3: 3.19855
  Sterimol/B4: 4.26049  Sterimol/L: 11.7058 
 
 Surface and Volume Properties
  Accessible surface: 327.357  Positive charged surface: 156.718  Negative charged surface: 170.64  Volume: 130.375
  Hydrophobic surface: 88.3976  Hydrophilic surface: 238.9594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.