MMsINC Database Search


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MMsINC code: MMs02708031

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1cc([nH]c1C)C

InChI:

InChI=1/C15H14N2O/c1-9-7-11(10(2)16-9)8-13-12-5-3-4-6-14(12)17-15(13)18/h3-8,16H,1-2H3,(H,17,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7231 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.06268	SlogP: 3.12424	Reactive groups: 0

Topological Properties
Globularity: 0.0375328	Sterimol/B1: 2.22886	Sterimol/B2: 2.27602	Sterimol/B3: 3.34978
Sterimol/B4: 6.70821	Sterimol/L: 14.4863

Surface and Volume Properties
Accessible surface: 465.882	Positive charged surface: 284.432	Negative charged surface: 181.45	Volume: 237.875
Hydrophobic surface: 369.038	Hydrophilic surface: 96.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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.