MMsINC Database Search


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MMsINC code: MMs02658599

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

OC(=O)c1ccc(cc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8312 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.49132	SlogP: 2.4468	Reactive groups: 0

Topological Properties
Globularity: 4.0184e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10316	Sterimol/B3: 2.41663
Sterimol/B4: 4.93238	Sterimol/L: 13.986

Surface and Volume Properties
Accessible surface: 401.959	Positive charged surface: 221.968	Negative charged surface: 174.455	Volume: 191.375
Hydrophobic surface: 291.608	Hydrophilic surface: 110.351

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

MMs02658600
PUBCHEM-ZINC00338742