MMsINC Database Search


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MMsINC code: MMs02732562

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(N)c1n(c2c(cccc2)c1C)-c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-11-13-9-5-6-10-14(13)18(15(11)16(17)19)12-7-3-2-4-8-12/h2-10H,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4617 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.95816	SlogP: 3.03782	Reactive groups: 0

Topological Properties
Globularity: 0.123339	Sterimol/B1: 2.93231	Sterimol/B2: 3.44873	Sterimol/B3: 3.47987
Sterimol/B4: 7.84983	Sterimol/L: 12.4908

Surface and Volume Properties
Accessible surface: 469.387	Positive charged surface: 263.536	Negative charged surface: 200.463	Volume: 249.375
Hydrophobic surface: 381.616	Hydrophilic surface: 87.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.