MMsINC Database Search


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MMsINC code: MMs03648691

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=Cc1c2c([nH]c1-c1ccncc1)c(C)c(cc2)C

InChI:

InChI=1/C16H14N2O/c1-10-3-4-13-14(9-19)16(18-15(13)11(10)2)12-5-7-17-8-6-12/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.723 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.45232	SlogP: 3.65924	Reactive groups: 1

Topological Properties
Globularity: 0.0360156	Sterimol/B1: 2.78214	Sterimol/B2: 2.86695	Sterimol/B3: 3.91708
Sterimol/B4: 5.23941	Sterimol/L: 14.1256

Surface and Volume Properties
Accessible surface: 472.903	Positive charged surface: 304.802	Negative charged surface: 163.088	Volume: 251.125
Hydrophobic surface: 395.822	Hydrophilic surface: 77.081

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.