MMsINC Database Search


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MMsINC code: MMs03098720

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

OC(=O)C(N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H10N2O2/c11-9(10(13)14)7-5-12-8-4-2-1-3-6(7)8/h1-5,9,12H,11H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4379 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.33554	SlogP: 1.3478	Reactive groups: 0

Topological Properties
Globularity: 0.116649	Sterimol/B1: 2.60429	Sterimol/B2: 2.73516	Sterimol/B3: 3.50526
Sterimol/B4: 5.71354	Sterimol/L: 11.0513

Surface and Volume Properties
Accessible surface: 378.417	Positive charged surface: 216.216	Negative charged surface: 157.482	Volume: 177.25
Hydrophobic surface: 192.938	Hydrophilic surface: 185.479

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.