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ASINEX-ZINC00249400

 MMsINC code: MMs00099213
Type: Neutral
Formula: C12H16N6O
SMILES:   O1CCN(N=Nc2n[nH]c3nc(cc(c23)C)C)CC1
InChI:   InChI=1/C12H16N6O/c1-8-7-9(2)13-11-10(8)12(15-14-11)16-17-18-3-5-19-6-4-18/h7H,3-6H2,1-2H3,(H,13,14,15)/b17-16+

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Potential Energy
Epot(MMFF94)=80.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.301 g/mol  logS: -2.87838  SlogP: 1.90564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285949  Sterimol/B1: 2.35549  Sterimol/B2: 2.74787  Sterimol/B3: 3.27628
  Sterimol/B4: 6.8962  Sterimol/L: 15.7395 
 
 Surface and Volume Properties
  Accessible surface: 496.668  Positive charged surface: 367.508  Negative charged surface: 123.622  Volume: 245.75
  Hydrophobic surface: 402.227  Hydrophilic surface: 94.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.