MMsINC Database Search


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MMsINC code: MMs00595853

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O(C)c1cc2n(cnc2cc1OC)C

InChI:

InChI=1/C10H12N2O2/c1-12-6-11-7-4-9(13-2)10(14-3)5-8(7)12/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5515 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.79935	SlogP: 1.9497	Reactive groups: 0

Topological Properties
Globularity: 0.0281308	Sterimol/B1: 2.37791	Sterimol/B2: 2.51314	Sterimol/B3: 4.35252
Sterimol/B4: 5.87065	Sterimol/L: 12.2437

Surface and Volume Properties
Accessible surface: 399.489	Positive charged surface: 334.493	Negative charged surface: 64.996	Volume: 188.375
Hydrophobic surface: 353.802	Hydrophilic surface: 45.687

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.