MMsINC Database Search


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MMsINC code: MMs02159825

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

OC(=O)c1cc(ccc1)-c1cccnc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1876 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.52252	SlogP: 2.4468	Reactive groups: 0

Topological Properties
Globularity: 8.10884e-07	Sterimol/B1: 2.09836	Sterimol/B2: 2.10226	Sterimol/B3: 2.53808
Sterimol/B4: 6.22548	Sterimol/L: 13.2081

Surface and Volume Properties
Accessible surface: 392.029	Positive charged surface: 220.844	Negative charged surface: 160.113	Volume: 190.875
Hydrophobic surface: 280.984	Hydrophilic surface: 111.045

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

MMs02159826
MAYBRIDGE-ZINC02581037