MMsINC Database Search


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MMsINC code: MMs02814576

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=CNc1ccccc1-c1nc2c(cccc2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2725 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.94089	SlogP: 3.77852	Reactive groups: 0

Topological Properties
Globularity: 0.012798	Sterimol/B1: 2.30631	Sterimol/B2: 2.40929	Sterimol/B3: 2.71024
Sterimol/B4: 8.09543	Sterimol/L: 14.0145

Surface and Volume Properties
Accessible surface: 474.644	Positive charged surface: 268.744	Negative charged surface: 195.858	Volume: 259.75
Hydrophobic surface: 392.089	Hydrophilic surface: 82.555

Pharmacophoric Properties
Hydrogen bond donors: 1	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.