MMsINC Database Search


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MMsINC code: MMs00095321

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

O=C1Nc2c(C=C1C=O)cccc2

InChI:

InChI=1/C10H7NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-6H,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9172 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -2.25733	SlogP: 1.221	Reactive groups: 1

Topological Properties
Globularity: 1.19696e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09889	Sterimol/B3: 3.03142
Sterimol/B4: 4.95377	Sterimol/L: 11.5252

Surface and Volume Properties
Accessible surface: 345.433	Positive charged surface: 194.953	Negative charged surface: 150.48	Volume: 160
Hydrophobic surface: 221.255	Hydrophilic surface: 124.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.