MMsINC Database Search


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MMsINC code: MMs00452167

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3304 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.54019	SlogP: 0.8483	Reactive groups: 0

Topological Properties
Globularity: 0.0129931	Sterimol/B1: 2.09856	Sterimol/B2: 2.11384	Sterimol/B3: 2.5131
Sterimol/B4: 7.30427	Sterimol/L: 10.8889

Surface and Volume Properties
Accessible surface: 359.494	Positive charged surface: 240.432	Negative charged surface: 119.062	Volume: 174.25
Hydrophobic surface: 236.665	Hydrophilic surface: 122.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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.