MMsINC Database Search


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MMsINC code: MMs00045268

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

OC(=O)c1cc(cnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.535 kcal/mol

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

Topological Properties
Globularity: 5.38799e-07	Sterimol/B1: 2.09955	Sterimol/B2: 2.10049	Sterimol/B3: 3.49964
Sterimol/B4: 4.73507	Sterimol/L: 13.3349

Surface and Volume Properties
Accessible surface: 393.322	Positive charged surface: 216.807	Negative charged surface: 165.443	Volume: 191.5
Hydrophobic surface: 281.636	Hydrophilic surface: 111.686

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

MMs00045269
APOLLO-ZINC00159004