MMsINC Database Search


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MMsINC code: MMs02274818

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4612 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -3.92883	SlogP: 2.996	Reactive groups: 1

Topological Properties
Globularity: 0.132813	Sterimol/B1: 2.34676	Sterimol/B2: 3.74375	Sterimol/B3: 4.43499
Sterimol/B4: 8.36793	Sterimol/L: 12.838

Surface and Volume Properties
Accessible surface: 475.47	Positive charged surface: 272.674	Negative charged surface: 202.795	Volume: 257.375
Hydrophobic surface: 408.718	Hydrophilic surface: 66.752

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.