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CHEMSTAR-ZINC04015138

 MMsINC code: MMs01086735
Type: Tautomer
Formula: C10H14N2
SMILES:   N(=C(/NC)\c1ccc(cc1)C)/C
InChI:   InChI=1/C10H14N2/c1-8-4-6-9(7-5-8)10(11-2)12-3/h4-7H,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -2.0997  SlogP: 1.59082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757233  Sterimol/B1: 2.72725  Sterimol/B2: 3.12571  Sterimol/B3: 3.19966
  Sterimol/B4: 4.88284  Sterimol/L: 11.9026 
 
 Surface and Volume Properties
  Accessible surface: 392.819  Positive charged surface: 301.859  Negative charged surface: 90.9595  Volume: 181
  Hydrophobic surface: 361.817  Hydrophilic surface: 31.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01086734
CHEMSTAR-ZINC04015138