MMsINC Database Search


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MMsINC code: MMs00123808

Type: Neutral
Formula: C₁₇H₁₁NO

SMILES:

O=C1N(c2c3c1cccc3ccc2)c1ccccc1

InChI:

InChI=1/C17H11NO/c19-17-14-10-4-6-12-7-5-11-15(16(12)14)18(17)13-8-2-1-3-9-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.864 kcal/mol

Physical Properties
Molecular Weight: 245.281 g/mol	logS: -5.30512	SlogP: 4.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0635844	Sterimol/B1: 3.27022	Sterimol/B2: 3.3096	Sterimol/B3: 4.704
Sterimol/B4: 5.15869	Sterimol/L: 13.7226

Surface and Volume Properties
Accessible surface: 452.798	Positive charged surface: 230.708	Negative charged surface: 211.743	Volume: 238.75
Hydrophobic surface: 414.159	Hydrophilic surface: 38.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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.