MMsINC Database Search


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MMsINC code: MMs00815408

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

o1nc(nc1\C=C\c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C17H14N2O/c1-13-6-5-9-15(12-13)17-18-16(20-19-17)11-10-14-7-3-2-4-8-14/h2-12H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1829 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.90493	SlogP: 4.21542	Reactive groups: 0

Topological Properties
Globularity: 0.00194885	Sterimol/B1: 2.10494	Sterimol/B2: 2.51244	Sterimol/B3: 2.54504
Sterimol/B4: 5.85397	Sterimol/L: 18.3336

Surface and Volume Properties
Accessible surface: 527.997	Positive charged surface: 269.498	Negative charged surface: 258.499	Volume: 267.5
Hydrophobic surface: 474.289	Hydrophilic surface: 53.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.