MMsINC Database Search


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MMsINC code: MMs02406342

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C(\C=C\c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H11NO/c16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-11H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4256 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -2.70537	SlogP: 2.9777	Reactive groups: 1

Topological Properties
Globularity: 4.11442e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10343	Sterimol/B3: 3.30402
Sterimol/B4: 4.90689	Sterimol/L: 14.7267

Surface and Volume Properties
Accessible surface: 444.527	Positive charged surface: 246.325	Negative charged surface: 198.202	Volume: 214.5
Hydrophobic surface: 392.315	Hydrophilic surface: 52.212

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.