MMsINC Database Search


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MMsINC code: MMs02357651

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O(C)c1ccc(cc1)\C=C/1\c2c(N=C\1)cccc2

InChI:

InChI=1/C16H13NO/c1-18-14-8-6-12(7-9-14)10-13-11-17-16-5-3-2-4-15(13)16/h2-11H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.23 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.99781	SlogP: 3.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0147152	Sterimol/B1: 2.50496	Sterimol/B2: 2.76804	Sterimol/B3: 2.92856
Sterimol/B4: 5.47124	Sterimol/L: 16.1043

Surface and Volume Properties
Accessible surface: 467.001	Positive charged surface: 290.779	Negative charged surface: 176.222	Volume: 238.5
Hydrophobic surface: 418.611	Hydrophilic surface: 48.39

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.