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NCID-ZINC05124543

 MMsINC code: MMs02443678
Type: Neutral
Formula: C10H13FN2
SMILES:   Fc1ccc(cc1)/C(=N/N(C)C)/C
InChI:   InChI=1/C10H13FN2/c1-8(12-13(2)3)9-4-6-10(11)7-5-9/h4-7H,1-3H3/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.226 g/mol  logS: -1.85977  SlogP: 2.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254366  Sterimol/B1: 2.02416  Sterimol/B2: 2.49674  Sterimol/B3: 4.34089
  Sterimol/B4: 7.14898  Sterimol/L: 10.4768 
 
 Surface and Volume Properties
  Accessible surface: 377.965  Positive charged surface: 258.422  Negative charged surface: 119.543  Volume: 186
  Hydrophobic surface: 361.659  Hydrophilic surface: 16.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.