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PUBCHEM-ZINC05800378

 MMsINC code: MMs03391909
Type: Neutral
Formula: C6H9N3O2
SMILES:   OC(=O)C(N)c1nc[nH]c1C
InChI:   InChI=1/C6H9N3O2/c1-3-5(9-2-8-3)4(7)6(10)11/h2,4H,7H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=35.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.11617  SlogP: -0.10198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317858  Sterimol/B1: 2.15124  Sterimol/B2: 3.04193  Sterimol/B3: 3.9052
  Sterimol/B4: 5.7886  Sterimol/L: 9.16096 
 
 Surface and Volume Properties
  Accessible surface: 330.744  Positive charged surface: 234.06  Negative charged surface: 96.6841  Volume: 139.25
  Hydrophobic surface: 142.238  Hydrophilic surface: 188.506
 
 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


MMs03391910
PUBCHEM-ZINC05800378