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ASINEX-ZINC06681896

 MMsINC code: MMs00445367
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC(=O)c1cc(nc2n(ncc12)C(C)C)C
InChI:   InChI=1/C11H13N3O2/c1-6(2)14-10-9(5-12-14)8(11(15)16)4-7(3)13-10/h4-6H,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=36.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -2.47774  SlogP: 2.11432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086244  Sterimol/B1: 2.10364  Sterimol/B2: 3.62384  Sterimol/B3: 3.62472
  Sterimol/B4: 7.78468  Sterimol/L: 12.223 
 
 Surface and Volume Properties
  Accessible surface: 435.594  Positive charged surface: 298.839  Negative charged surface: 131.46  Volume: 208
  Hydrophobic surface: 291.794  Hydrophilic surface: 143.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00445368
ASINEX-ZINC06681896