MMsINC Database Search


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MMsINC code: MMs02122333

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5606 kcal/mol

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

Topological Properties
Globularity: 1.17431e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09864	Sterimol/B3: 3.30016
Sterimol/B4: 5.02489	Sterimol/L: 14.6395

Surface and Volume Properties
Accessible surface: 449.363	Positive charged surface: 242.235	Negative charged surface: 207.128	Volume: 213.625
Hydrophobic surface: 400.905	Hydrophilic surface: 48.458

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.