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CHEMDIV-ZINC04281856

 MMsINC code: MMs00933049
Type: Neutral
Formula: C16H13N3O
SMILES:   Oc1ccccc1-c1[nH]nc(n1)\C=C\c1ccccc1
InChI:   InChI=1/C16H13N3O/c20-14-9-5-4-8-13(14)16-17-15(18-19-16)11-10-12-6-2-1-3-7-12/h1-11,20H,(H,17,18,19)/b11-10+

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Potential Energy
Epot(MMFF94)=70.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.38619  SlogP: 3.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000998787  Sterimol/B1: 2.142  Sterimol/B2: 2.16014  Sterimol/B3: 3.41667
  Sterimol/B4: 4.71269  Sterimol/L: 17.6248 
 
 Surface and Volume Properties
  Accessible surface: 518.304  Positive charged surface: 285.235  Negative charged surface: 233.07  Volume: 256.875
  Hydrophobic surface: 416.33  Hydrophilic surface: 101.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.