MMsINC Database Search


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MMsINC code: MMs02702058

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.826 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.41733	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.0165444	Sterimol/B1: 2.55551	Sterimol/B2: 2.62219	Sterimol/B3: 4.33522
Sterimol/B4: 5.65996	Sterimol/L: 15.2617

Surface and Volume Properties
Accessible surface: 497.906	Positive charged surface: 283.723	Negative charged surface: 208.773	Volume: 261.25
Hydrophobic surface: 442.462	Hydrophilic surface: 55.444

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.