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ASINEX-ZINC04945323

 MMsINC code: MMs00410275
Type: Neutral
Formula: C11H15N3O2
SMILES:   OC(C)c1nc2cc(N)ccc2n1CCO
InChI:   InChI=1/C11H15N3O2/c1-7(16)11-13-9-6-8(12)2-3-10(9)14(11)4-5-15/h2-3,6-7,15-16H,4-5,12H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.14698  SlogP: 1.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890691  Sterimol/B1: 2.36295  Sterimol/B2: 2.4234  Sterimol/B3: 4.18032
  Sterimol/B4: 7.52959  Sterimol/L: 12.141 
 
 Surface and Volume Properties
  Accessible surface: 436.133  Positive charged surface: 299.043  Negative charged surface: 137.09  Volume: 213.125
  Hydrophobic surface: 234.768  Hydrophilic surface: 201.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.