MMsINC Database Search


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MMsINC code: MMs02383425

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C(\C=C\c1ncccc1)c1ccccc1

InChI:

InChI=1/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5094 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -2.85829	SlogP: 2.9777	Reactive groups: 1

Topological Properties
Globularity: 1.25721e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 3.27628
Sterimol/B4: 5.07922	Sterimol/L: 14.6476

Surface and Volume Properties
Accessible surface: 450.246	Positive charged surface: 242.205	Negative charged surface: 208.041	Volume: 214.375
Hydrophobic surface: 401.145	Hydrophilic surface: 49.101

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.