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NCID-ZINC00404285

 MMsINC code: MMs02216685
Type: Neutral
Formula: C13H11NO
SMILES:   OC1c2cc(N)ccc2-c2c1cccc2
InChI:   InChI=1/C13H11NO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7,13,15H,14H2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.42556  SlogP: 2.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015704  Sterimol/B1: 2.60452  Sterimol/B2: 2.7066  Sterimol/B3: 2.78576
  Sterimol/B4: 5.78191  Sterimol/L: 12.794 
 
 Surface and Volume Properties
  Accessible surface: 398.34  Positive charged surface: 227.538  Negative charged surface: 159.399  Volume: 195.125
  Hydrophobic surface: 292.773  Hydrophilic surface: 105.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.