MMsINC Database Search


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MMsINC code: MMs02732231

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O=C1c2c(cncc2)C(=O)C1c1ccccc1

InChI:

InChI=1/C14H9NO2/c16-13-10-6-7-15-8-11(10)14(17)12(13)9-4-2-1-3-5-9/h1-8,12H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2195 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -2.58933	SlogP: 2.2444	Reactive groups: 0

Topological Properties
Globularity: 0.15331	Sterimol/B1: 3.15497	Sterimol/B2: 3.87065	Sterimol/B3: 4.3958
Sterimol/B4: 4.74923	Sterimol/L: 12.8146

Surface and Volume Properties
Accessible surface: 416.878	Positive charged surface: 235.807	Negative charged surface: 181.071	Volume: 210.25
Hydrophobic surface: 323.655	Hydrophilic surface: 93.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02732233
PUBCHEM-ZINC00712266