MMsINC Database Search


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MMsINC code: MMs02198003

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C1NC(=CC=C1)c1ccc(cc1)C

InChI:

InChI=1/C12H11NO/c1-9-5-7-10(8-6-9)11-3-2-4-12(14)13-11/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1716 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -3.23096	SlogP: 2.02192	Reactive groups: 0

Topological Properties
Globularity: 0.00672907	Sterimol/B1: 2.10187	Sterimol/B2: 2.5121	Sterimol/B3: 3.64137
Sterimol/B4: 3.99204	Sterimol/L: 13.0389

Surface and Volume Properties
Accessible surface: 393.138	Positive charged surface: 204.418	Negative charged surface: 188.72	Volume: 187.375
Hydrophobic surface: 326.513	Hydrophilic surface: 66.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.