MMsINC Database Search


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

MMsINC code: MMs00863001

Type: Ionized
Formula: C₁₆H₁₄N₅O₅-

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C16H15N5O5/c1-19-13-12(14(23)20(2)16(19)26)17-8-21(13)7-11(22)18-10-5-3-4-9(6-10)15(24)25/h3-6,8H,7H2,1-2H3,(H,18,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.82 kcal/mol

Physical Properties
Molecular Weight: 356.318 g/mol	logS: -2.91461	SlogP: -0.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0918147	Sterimol/B1: 3.04751	Sterimol/B2: 3.28448	Sterimol/B3: 5.68762
Sterimol/B4: 6.54258	Sterimol/L: 17.1581

Surface and Volume Properties
Accessible surface: 569.102	Positive charged surface: 335.033	Negative charged surface: 234.068	Volume: 306.125
Hydrophobic surface: 343.346	Hydrophilic surface: 225.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00863000
CHEMDIV-ZINC01118072