MMsINC Database Search


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

MMsINC code: MMs03828505

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=Cc1c2c([nH]c1-c1ccncc1)cc(cc2C)C

InChI:

InChI=1/C16H14N2O/c1-10-7-11(2)15-13(9-19)16(18-14(15)8-10)12-3-5-17-6-4-12/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6634 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.76577	SlogP: 3.65924	Reactive groups: 1

Topological Properties
Globularity: 0.0370999	Sterimol/B1: 2.52752	Sterimol/B2: 2.66618	Sterimol/B3: 2.99417
Sterimol/B4: 6.25774	Sterimol/L: 14.1882

Surface and Volume Properties
Accessible surface: 466.829	Positive charged surface: 303.514	Negative charged surface: 157.827	Volume: 247.125
Hydrophobic surface: 387.379	Hydrophilic surface: 79.45

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.