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NCID-ZINC05520765

 MMsINC code: MMs02470389
Type: Neutral
Formula: C6H7N3O3
SMILES:   O1N=C(CC1C(N)C(O)=O)C#N
InChI:   InChI=1/C6H7N3O3/c7-2-3-1-4(12-9-3)5(8)6(10)11/h4-5H,1,8H2,(H,10,11)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=51.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.24477  SlogP: -0.933216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14292  Sterimol/B1: 2.38719  Sterimol/B2: 3.00979  Sterimol/B3: 3.79832
  Sterimol/B4: 4.087  Sterimol/L: 12.0473 
 
 Surface and Volume Properties
  Accessible surface: 338.207  Positive charged surface: 184.399  Negative charged surface: 153.808  Volume: 142.625
  Hydrophobic surface: 66.8609  Hydrophilic surface: 271.3461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.