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NCID-ZINC01668637

 MMsINC code: MMs02304726
Type: Neutral
Formula: C14H11NO2
SMILES:   OC(=O)c1ccccc1\N=C\c1ccccc1
InChI:   InChI=1/C14H11NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-10H,(H,16,17)/b15-10+

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Potential Energy
Epot(MMFF94)=59.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.27902  SlogP: 3.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419178  Sterimol/B1: 2.74038  Sterimol/B2: 3.04702  Sterimol/B3: 4.76496
  Sterimol/B4: 4.88627  Sterimol/L: 14.0603 
 
 Surface and Volume Properties
  Accessible surface: 447.76  Positive charged surface: 256.184  Negative charged surface: 191.576  Volume: 220.125
  Hydrophobic surface: 353.501  Hydrophilic surface: 94.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02304727
NCID-ZINC01668637