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PUBCHEM-ZINC05612085

 MMsINC code: MMs03323997
Type: Neutral
Formula: C11H11N3O
SMILES:   O=C(Nc1[nH]nc(c1)C)c1ccccc1
InChI:   InChI=1/C11H11N3O/c1-8-7-10(14-13-8)12-11(15)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=60.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.229 g/mol  logS: -2.41556  SlogP: 1.97042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501659  Sterimol/B1: 2.10171  Sterimol/B2: 2.51189  Sterimol/B3: 2.97925
  Sterimol/B4: 4.97401  Sterimol/L: 14.5304 
 
 Surface and Volume Properties
  Accessible surface: 417.951  Positive charged surface: 232.438  Negative charged surface: 185.514  Volume: 194.625
  Hydrophobic surface: 320.532  Hydrophilic surface: 97.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.