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ASINEX-ZINC04997853

 MMsINC code: MMs00427126
Type: Neutral
Formula: C12H15N3O2
SMILES:   O(CC(O)Cn1ccnc1)c1ccc(N)cc1
InChI:   InChI=1/C12H15N3O2/c13-10-1-3-12(4-2-10)17-8-11(16)7-15-6-5-14-9-15/h1-6,9,11,16H,7-8,13H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=57.3102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -1.24617  SlogP: 1.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454504  Sterimol/B1: 2.82232  Sterimol/B2: 3.53039  Sterimol/B3: 3.63809
  Sterimol/B4: 4.82766  Sterimol/L: 16.4231 
 
 Surface and Volume Properties
  Accessible surface: 476.388  Positive charged surface: 339.434  Negative charged surface: 136.954  Volume: 228
  Hydrophobic surface: 334.789  Hydrophilic surface: 141.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.