MMsINC Database Search


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MMsINC code: MMs00584984

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)c1ccccc1)C

InChI:

InChI=1/C16H13NO/c1-17-15-10-6-5-9-13(15)14(11-16(17)18)12-7-3-2-4-8-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1564 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.88669	SlogP: 2.91199	Reactive groups: 0

Topological Properties
Globularity: 0.0745577	Sterimol/B1: 3.21512	Sterimol/B2: 3.40872	Sterimol/B3: 3.63217
Sterimol/B4: 6.65066	Sterimol/L: 12.966

Surface and Volume Properties
Accessible surface: 448.2	Positive charged surface: 266.316	Negative charged surface: 181.884	Volume: 236.875
Hydrophobic surface: 405.385	Hydrophilic surface: 42.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.