MMsINC Database Search


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MMsINC code: MMs01113221

Type: Tautomer
Formula: C₁₀H₁₀N₂O₂

SMILES:

OC=1c2c(NC(=O)C=1NC)cccc2

InChI:

InChI=1/C10H10N2O2/c1-11-8-9(13)6-4-2-3-5-7(6)12-10(8)14/h2-5,11H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2936 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.72176	SlogP: 1.0847	Reactive groups: 0

Topological Properties
Globularity: 0.00882352	Sterimol/B1: 2.37452	Sterimol/B2: 2.37542	Sterimol/B3: 3.66631
Sterimol/B4: 4.48064	Sterimol/L: 12.3251

Surface and Volume Properties
Accessible surface: 370.512	Positive charged surface: 256.668	Negative charged surface: 113.844	Volume: 175.25
Hydrophobic surface: 263.519	Hydrophilic surface: 106.993

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01113220
CHEMSTAR-ZINC04506086