MMsINC Database Search


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MMsINC code: MMs02378002

Type: Neutral
Formula: C₁₁H₇NO₂

SMILES:

O1Cc2nc3c(cc2C1=O)cccc3

InChI:

InChI=1/C11H7NO2/c13-11-8-5-7-3-1-2-4-9(7)12-10(8)6-14-11/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7698 kcal/mol

Physical Properties
Molecular Weight: 185.182 g/mol	logS: -2.63047	SlogP: 2.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0113049	Sterimol/B1: 2.37722	Sterimol/B2: 2.37988	Sterimol/B3: 3.48863
Sterimol/B4: 4.6077	Sterimol/L: 11.2324

Surface and Volume Properties
Accessible surface: 364.068	Positive charged surface: 203.09	Negative charged surface: 155.442	Volume: 168.75
Hydrophobic surface: 253.034	Hydrophilic surface: 111.034

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.