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ASINEX-ZINC00108494

 MMsINC code: MMs00076255
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC1(N(N=C(C1)C)C(=O)c1cccnc1)C
InChI:   InChI=1/C11H13N3O2/c1-8-6-11(2,16)14(13-8)10(15)9-4-3-5-12-7-9/h3-5,7,16H,6H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -0.92367  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072782  Sterimol/B1: 2.0529  Sterimol/B2: 3.25408  Sterimol/B3: 3.35635
  Sterimol/B4: 7.11429  Sterimol/L: 11.7345 
 
 Surface and Volume Properties
  Accessible surface: 420.176  Positive charged surface: 283.783  Negative charged surface: 136.393  Volume: 209.625
  Hydrophobic surface: 314.62  Hydrophilic surface: 105.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.