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PUBCHEM-ZINC00324099

 MMsINC code: MMs02654251
Type: Neutral
Formula: C10H11N3O2
SMILES:   OC(=O)c1n(nc(c1)-c1n(ccc1)C)C
InChI:   InChI=1/C10H11N3O2/c1-12-5-3-4-8(12)7-6-9(10(14)15)13(2)11-7/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=24.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -0.53846  SlogP: 1.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147997  Sterimol/B1: 2.09888  Sterimol/B2: 2.42735  Sterimol/B3: 2.50541
  Sterimol/B4: 6.09711  Sterimol/L: 12.5384 
 
 Surface and Volume Properties
  Accessible surface: 407.869  Positive charged surface: 269.37  Negative charged surface: 138.499  Volume: 193
  Hydrophobic surface: 268.54  Hydrophilic surface: 139.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02654252
PUBCHEM-ZINC00324099