MMsINC Database Search


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MMsINC code: MMs02274819

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O=C1N(C=Cc2c1cccc2C(=O)c1ccccc1)C

InChI:

InChI=1/C17H13NO2/c1-18-11-10-13-14(8-5-9-15(13)17(18)20)16(19)12-6-3-2-4-7-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2664 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -3.8928	SlogP: 2.9739	Reactive groups: 0

Topological Properties
Globularity: 0.13193	Sterimol/B1: 2.45378	Sterimol/B2: 4.12709	Sterimol/B3: 4.19317
Sterimol/B4: 7.95258	Sterimol/L: 13.2418

Surface and Volume Properties
Accessible surface: 480.884	Positive charged surface: 273.91	Negative charged surface: 206.974	Volume: 256.625
Hydrophobic surface: 414.476	Hydrophilic surface: 66.408

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.