MMsINC Database Search


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MMsINC code: MMs00044436

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O=C1N2CCc3c2c(C=C1C=O)ccc3

InChI:

InChI=1/C12H9NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6-7H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7699 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.33521	SlogP: 1.17157	Reactive groups: 1

Topological Properties
Globularity: 0.0253131	Sterimol/B1: 2.38035	Sterimol/B2: 2.38075	Sterimol/B3: 2.61838
Sterimol/B4: 6.63705	Sterimol/L: 11.2982

Surface and Volume Properties
Accessible surface: 375.114	Positive charged surface: 237.569	Negative charged surface: 137.544	Volume: 186.125
Hydrophobic surface: 278.023	Hydrophilic surface: 97.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.