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MAYBRIDGE-ZINC00080653

 MMsINC code: MMs02128842
Type: Neutral
Formula: C11H12N4O
SMILES:   O=C(Nc1ccccc1)Nc1nn(cc1)C
InChI:   InChI=1/C11H12N4O/c1-15-8-7-10(14-15)13-11(16)12-9-5-3-2-4-6-9/h2-8H,1H3,(H2,12,13,14,16)

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Potential Energy
Epot(MMFF94)=30.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -1.89336  SlogP: 2.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157086  Sterimol/B1: 2.51579  Sterimol/B2: 2.71601  Sterimol/B3: 3.58395
  Sterimol/B4: 4.16406  Sterimol/L: 15.1524 
 
 Surface and Volume Properties
  Accessible surface: 445.56  Positive charged surface: 287.794  Negative charged surface: 157.766  Volume: 206.375
  Hydrophobic surface: 329.611  Hydrophilic surface: 115.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.