MMsINC Database Search


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

MMsINC code: MMs03071373

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2CC)-c1cccnc1

InChI:

InChI=1/C17H14N2O2/c1-2-11-5-3-7-13-14(17(20)21)9-15(19-16(11)13)12-6-4-8-18-10-12/h3-10H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9682 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.016	SlogP: 2.22267	Reactive groups: 0

Topological Properties
Globularity: 0.0551567	Sterimol/B1: 2.11513	Sterimol/B2: 2.51534	Sterimol/B3: 3.80084
Sterimol/B4: 9.46205	Sterimol/L: 14.2059

Surface and Volume Properties
Accessible surface: 500.963	Positive charged surface: 281.925	Negative charged surface: 209.092	Volume: 267.75
Hydrophobic surface: 365.192	Hydrophilic surface: 135.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03071372
PUBCHEM-ZINC03756718