MMsINC Database Search


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MMsINC code: MMs00487323

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1ncc(cc1)C)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5928 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.44634	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.00348024	Sterimol/B1: 2.09076	Sterimol/B2: 2.49418	Sterimol/B3: 4.10905
Sterimol/B4: 5.97071	Sterimol/L: 15.8414

Surface and Volume Properties
Accessible surface: 500.072	Positive charged surface: 290.277	Negative charged surface: 199.436	Volume: 260.625
Hydrophobic surface: 455.007	Hydrophilic surface: 45.065

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.