MMsINC Database Search


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MMsINC code: MMs01737323

Type: Neutral
Formula: C₁₇H₁₁NO

SMILES:

O=C1c2c(-c3cc(nc4c3c1ccc4)C)cccc2

InChI:

InChI=1/C17H11NO/c1-10-9-14-11-5-2-3-6-12(11)17(19)13-7-4-8-15(18-10)16(13)14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7802 kcal/mol

Physical Properties
Molecular Weight: 245.281 g/mol	logS: -5.1405	SlogP: 3.75462	Reactive groups: 0

Topological Properties
Globularity: 0.00725536	Sterimol/B1: 2.09869	Sterimol/B2: 2.23808	Sterimol/B3: 2.51206
Sterimol/B4: 8.57605	Sterimol/L: 12.2978

Surface and Volume Properties
Accessible surface: 443.838	Positive charged surface: 232.772	Negative charged surface: 194.29	Volume: 239.125
Hydrophobic surface: 391.24	Hydrophilic surface: 52.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.