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IBS-ZINC00518595

 MMsINC code: MMs01744082
Type: Neutral
Formula: C12H11N5O
SMILES:   o1cccc1CNc1ncnc2n(cnc12)C=C
InChI:   InChI=1/C12H11N5O/c1-2-17-8-16-10-11(14-7-15-12(10)17)13-6-9-4-3-5-18-9/h2-5,7-8H,1,6H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=53.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -3.25612  SlogP: 2.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299857  Sterimol/B1: 2.77085  Sterimol/B2: 3.06618  Sterimol/B3: 3.42991
  Sterimol/B4: 6.47135  Sterimol/L: 15.7339 
 
 Surface and Volume Properties
  Accessible surface: 473.256  Positive charged surface: 290.694  Negative charged surface: 182.562  Volume: 225.625
  Hydrophobic surface: 315.547  Hydrophilic surface: 157.709
 
 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.