MMsINC Database Search


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MMsINC code: MMs02301576

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(NCC)c1cc2c(nc1)cccc2

InChI:

InChI=1/C12H12N2O/c1-2-13-12(15)10-7-9-5-3-4-6-11(9)14-8-10/h3-8H,2H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2584 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.44676	SlogP: 1.9845	Reactive groups: 0

Topological Properties
Globularity: 0.00921576	Sterimol/B1: 2.3752	Sterimol/B2: 2.37572	Sterimol/B3: 3.48068
Sterimol/B4: 4.42813	Sterimol/L: 14.6416

Surface and Volume Properties
Accessible surface: 419.709	Positive charged surface: 266.022	Negative charged surface: 147.716	Volume: 199.375
Hydrophobic surface: 332.882	Hydrophilic surface: 86.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.