MMsINC Database Search


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

MMsINC code: MMs02372650

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(nc1C(=O)[O-])cccc2

InChI:

InChI=1/C17H15N3O3/c1-23-12-8-6-11(7-9-12)10-18-16-15(17(21)22)19-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9134 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -2.99285	SlogP: 1.8804	Reactive groups: 0

Topological Properties
Globularity: 0.042056	Sterimol/B1: 2.77726	Sterimol/B2: 4.02454	Sterimol/B3: 4.50194
Sterimol/B4: 6.13342	Sterimol/L: 18.5014

Surface and Volume Properties
Accessible surface: 567.079	Positive charged surface: 345.132	Negative charged surface: 221.947	Volume: 285.75
Hydrophobic surface: 425.693	Hydrophilic surface: 141.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02372649
NCID-ZINC01857765