MMsINC Database Search


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MMsINC code: MMs02263209

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(Nc1c2c([nH]c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C16H14N2O/c1-11(19)17-16-13-9-5-6-10-14(13)18-15(16)12-7-3-2-4-8-12/h2-10,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5946 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.27941	SlogP: 3.7933	Reactive groups: 0

Topological Properties
Globularity: 0.0514887	Sterimol/B1: 2.09676	Sterimol/B2: 2.75373	Sterimol/B3: 3.3018
Sterimol/B4: 8.44437	Sterimol/L: 13.8058

Surface and Volume Properties
Accessible surface: 475.737	Positive charged surface: 267.403	Negative charged surface: 204.984	Volume: 252.25
Hydrophobic surface: 410.091	Hydrophilic surface: 65.646

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.