MMsINC Database Search


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MMsINC code: MMs02184275

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C/c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C15H13NO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H,16H2/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0962 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.68439	SlogP: 3.1649	Reactive groups: 1

Topological Properties
Globularity: 0.038577	Sterimol/B1: 2.63541	Sterimol/B2: 3.11082	Sterimol/B3: 3.37721
Sterimol/B4: 5.59339	Sterimol/L: 14.354

Surface and Volume Properties
Accessible surface: 453.403	Positive charged surface: 259.009	Negative charged surface: 194.393	Volume: 227.625
Hydrophobic surface: 379.381	Hydrophilic surface: 74.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.