MMsINC Database Search


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MMsINC code: MMs00334467

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1cc(C)c(N)cc1)cccc2

InChI:

InChI=1/C14H12N2O/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.364 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.5819	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.00394695	Sterimol/B1: 2.10182	Sterimol/B2: 2.29946	Sterimol/B3: 2.51193
Sterimol/B4: 6.09024	Sterimol/L: 14.5287

Surface and Volume Properties
Accessible surface: 449.979	Positive charged surface: 267.496	Negative charged surface: 182.483	Volume: 220.875
Hydrophobic surface: 360.574	Hydrophilic surface: 89.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.