MMsINC Database Search


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MMsINC code: MMs02674371

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O1c2c(cccc2)C(O)c2cccnc12

InChI:

InChI=1/C12H9NO2/c14-11-8-4-1-2-6-10(8)15-12-9(11)5-3-7-13-12/h1-7,11,14H/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4099 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.52587	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.037865	Sterimol/B1: 2.11513	Sterimol/B2: 3.32569	Sterimol/B3: 3.47683
Sterimol/B4: 4.59016	Sterimol/L: 12.0768

Surface and Volume Properties
Accessible surface: 385.828	Positive charged surface: 230.022	Negative charged surface: 155.806	Volume: 186.875
Hydrophobic surface: 312.37	Hydrophilic surface: 73.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.