MMsINC Database Search


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

MMsINC code: MMs00070156

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C17H13NO2/c1-11-7-8-15-13(9-11)14(17(19)20)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5711 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.81192	SlogP: 3.90842	Reactive groups: 0

Topological Properties
Globularity: 0.00389639	Sterimol/B1: 2.11288	Sterimol/B2: 2.51247	Sterimol/B3: 3.97769
Sterimol/B4: 6.71418	Sterimol/L: 15.1217

Surface and Volume Properties
Accessible surface: 492.736	Positive charged surface: 261.347	Negative charged surface: 220.205	Volume: 255.875
Hydrophobic surface: 385.478	Hydrophilic surface: 107.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00070157
ASINEX-ZINC00076295