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PUBCHEM-ZINC04202350

 MMsINC code: MMs03098721
Type: Neutral
Formula: C5H7N3O2
SMILES:   OC(=O)C(N)c1[nH]ccn1
InChI:   InChI=1/C5H7N3O2/c6-3(5(9)10)4-7-1-2-8-4/h1-3H,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: 0.51832  SlogP: -0.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236911  Sterimol/B1: 2.99518  Sterimol/B2: 3.62363  Sterimol/B3: 3.69524
  Sterimol/B4: 3.88103  Sterimol/L: 9.27352 
 
 Surface and Volume Properties
  Accessible surface: 314.315  Positive charged surface: 211.516  Negative charged surface: 102.799  Volume: 123.625
  Hydrophobic surface: 98.9984  Hydrophilic surface: 215.3166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03098722
PUBCHEM-ZINC04202350