MMsINC Database Search


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MMsINC code: MMs01382731

Type: Neutral
Formula: C₁₃H₈N₂O₃

SMILES:

O1c2cc(Oc3ncccn3)ccc2C=CC1=O

InChI:

InChI=1/C13H8N2O3/c16-12-5-3-9-2-4-10(8-11(9)18-12)17-13-14-6-1-7-15-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3325 kcal/mol

Physical Properties
Molecular Weight: 240.218 g/mol	logS: -4.05831	SlogP: 2.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0817179	Sterimol/B1: 2.80257	Sterimol/B2: 4.07634	Sterimol/B3: 4.08882
Sterimol/B4: 4.319	Sterimol/L: 14.1699

Surface and Volume Properties
Accessible surface: 433.772	Positive charged surface: 263.134	Negative charged surface: 170.637	Volume: 212
Hydrophobic surface: 340.088	Hydrophilic surface: 93.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.