MMsINC Database Search


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

MMsINC code: MMs03542608

Type: Ionized
Formula: C₁₈H₁₄N₃O₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C18H15N3O3/c22-17(16-11-19-13-8-4-5-9-14(13)20-16)21-15(18(23)24)10-12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,21,22)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6021 kcal/mol

Physical Properties
Molecular Weight: 320.328 g/mol	logS: -3.06879	SlogP: 0.72077	Reactive groups: 0

Topological Properties
Globularity: 0.0847887	Sterimol/B1: 2.51185	Sterimol/B2: 3.00373	Sterimol/B3: 4.10904
Sterimol/B4: 8.4833	Sterimol/L: 15.496

Surface and Volume Properties
Accessible surface: 552.325	Positive charged surface: 303.912	Negative charged surface: 248.413	Volume: 298.625
Hydrophobic surface: 403.748	Hydrophilic surface: 148.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03542607
PUBCHEM-ZINC06096509