MMsINC Database Search


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

MMsINC code: MMs02759435

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C1c2cc(ccc2N2C1=Nc1c(cccc1)C2=O)C

InChI:

InChI=1/C16H10N2O2/c1-9-6-7-13-11(8-9)14(19)15-17-12-5-3-2-4-10(12)16(20)18(13)15/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9114 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.83699	SlogP: 2.88172	Reactive groups: 0

Topological Properties
Globularity: 0.00382127	Sterimol/B1: 2.10354	Sterimol/B2: 2.51218	Sterimol/B3: 3.95581
Sterimol/B4: 4.98169	Sterimol/L: 15.1113

Surface and Volume Properties
Accessible surface: 466.187	Positive charged surface: 247.104	Negative charged surface: 219.083	Volume: 240.375
Hydrophobic surface: 359.452	Hydrophilic surface: 106.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.