MMsINC Database Search


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MMsINC code: MMs00067211

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

OC(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C15H12N2O2/c1-10-16-13-9-11(15(18)19)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6648 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.48414	SlogP: 3.03212	Reactive groups: 0

Topological Properties
Globularity: 0.0642985	Sterimol/B1: 2.35047	Sterimol/B2: 2.99852	Sterimol/B3: 3.74611
Sterimol/B4: 6.91168	Sterimol/L: 14.1736

Surface and Volume Properties
Accessible surface: 468.581	Positive charged surface: 258.569	Negative charged surface: 210.011	Volume: 239
Hydrophobic surface: 347.64	Hydrophilic surface: 120.941

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00067212
ASINEX-ZINC00062099