MMsINC Database Search


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MMsINC code: MMs00129065

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(N)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C17H14N2O/c1-11-15(17(18)20)13-9-5-6-10-14(13)19-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.041 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.78119	SlogP: 3.30912	Reactive groups: 0

Topological Properties
Globularity: 0.0514139	Sterimol/B1: 2.98978	Sterimol/B2: 3.07049	Sterimol/B3: 3.33224
Sterimol/B4: 7.16447	Sterimol/L: 14.1853

Surface and Volume Properties
Accessible surface: 482.717	Positive charged surface: 264.61	Negative charged surface: 211.638	Volume: 260
Hydrophobic surface: 374.163	Hydrophilic surface: 108.554

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.