MMsINC Database Search


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MMsINC code: MMs03224604

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C\c1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C15H13NO/c1-12-2-4-13(5-3-12)6-7-15(17)14-8-10-16-11-9-14/h2-11H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4097 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.17929	SlogP: 3.28612	Reactive groups: 1

Topological Properties
Globularity: 0.00344655	Sterimol/B1: 2.10377	Sterimol/B2: 2.51224	Sterimol/B3: 3.53284
Sterimol/B4: 5.09775	Sterimol/L: 15.9206

Surface and Volume Properties
Accessible surface: 464.167	Positive charged surface: 270.846	Negative charged surface: 193.32	Volume: 234.375
Hydrophobic surface: 413.969	Hydrophilic surface: 50.198

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.