MMsINC Database Search


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MMsINC code: MMs01552861

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\O)Cc1ccccc1

InChI:

InChI=1/C15H12N2O2/c18-15-14(16-19)12-8-4-5-9-13(12)17(15)10-11-6-2-1-3-7-11/h1-9,19H,10H2/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6023 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.51785	SlogP: 2.6781	Reactive groups: 0

Topological Properties
Globularity: 0.132775	Sterimol/B1: 2.2281	Sterimol/B2: 4.79097	Sterimol/B3: 4.88447
Sterimol/B4: 5.08741	Sterimol/L: 12.1444

Surface and Volume Properties
Accessible surface: 457.451	Positive charged surface: 248.19	Negative charged surface: 209.26	Volume: 241.125
Hydrophobic surface: 331.498	Hydrophilic surface: 125.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.