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ASINEX-ZINC00350102

 MMsINC code: MMs00122383
Type: Neutral
Formula: C13H10N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1ccccc1)N
InChI:   InChI=1/C13H10N4O2/c14-13-15-11(10-7-4-8-19-10)16-17(13)12(18)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=83.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.249 g/mol  logS: -4.60833  SlogP: 1.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000544847  Sterimol/B1: 2.13335  Sterimol/B2: 2.23237  Sterimol/B3: 2.69013
  Sterimol/B4: 7.77526  Sterimol/L: 14.6918 
 
 Surface and Volume Properties
  Accessible surface: 473.027  Positive charged surface: 252.094  Negative charged surface: 220.933  Volume: 229.375
  Hydrophobic surface: 327.316  Hydrophilic surface: 145.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.