MMsINC Database Search


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

MMsINC code: MMs02844602

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

OC(c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H12N2O/c17-14(10-4-3-7-15-8-10)12-9-16-13-6-2-1-5-11(12)13/h1-9,14,16-17H/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6133 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -1.95556	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.137673	Sterimol/B1: 2.50637	Sterimol/B2: 3.27905	Sterimol/B3: 3.75461
Sterimol/B4: 6.42043	Sterimol/L: 12.1762

Surface and Volume Properties
Accessible surface: 423.499	Positive charged surface: 248.751	Negative charged surface: 170.317	Volume: 223.125
Hydrophobic surface: 323.631	Hydrophilic surface: 99.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.