MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00623876

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)Cc1ccc(cc1)C

InChI:

InChI=1/C14H14N2O/c1-11-2-4-12(5-3-11)10-14(17)16-13-6-8-15-9-7-13/h2-9H,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5946 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.63212	SlogP: 2.57119	Reactive groups: 0

Topological Properties
Globularity: 0.071645	Sterimol/B1: 3.01013	Sterimol/B2: 3.6551	Sterimol/B3: 4.2761
Sterimol/B4: 4.92847	Sterimol/L: 15.4657

Surface and Volume Properties
Accessible surface: 469.691	Positive charged surface: 320.622	Negative charged surface: 149.069	Volume: 230.5
Hydrophobic surface: 416.262	Hydrophilic surface: 53.429

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.