MMsINC Database Search


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

MMsINC code: MMs01671116

Type: Ionized
Formula: C₁₇H₁₁N₄O₆-

SMILES:

O=C1N(C=Nc2c1cc([N+](=O)[O-])cc2)CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N4O6/c22-15(19-11-3-1-10(2-4-11)17(24)25)8-20-9-18-14-6-5-12(21(26)27)7-13(14)16(20)23/h1-7,9H,8H2,(H,19,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5839 kcal/mol

Physical Properties
Molecular Weight: 367.297 g/mol	logS: -4.99825	SlogP: 0.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0644128	Sterimol/B1: 2.62205	Sterimol/B2: 4.60818	Sterimol/B3: 4.92238
Sterimol/B4: 5.78359	Sterimol/L: 17.6981

Surface and Volume Properties
Accessible surface: 580.64	Positive charged surface: 265.422	Negative charged surface: 315.217	Volume: 308.75
Hydrophobic surface: 304.143	Hydrophilic surface: 276.497

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:

MMs01671115
ENAMINE-ZINC06550426