MMsINC Database Search


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MMsINC code: MMs03217299

Type: Ionized
Formula: C₁₁H₁₀N₃O₃-

SMILES:

O=C([O-])c1ccc(NCC(=O)NCC#N)cc1

InChI:

InChI=1/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0794 kcal/mol

Physical Properties
Molecular Weight: 232.219 g/mol	logS: -1.96113	SlogP: -0.898216	Reactive groups: 0

Topological Properties
Globularity: 0.00820432	Sterimol/B1: 2.37375	Sterimol/B2: 2.38548	Sterimol/B3: 2.84279
Sterimol/B4: 4.86948	Sterimol/L: 16.8479

Surface and Volume Properties
Accessible surface: 457.812	Positive charged surface: 242.24	Negative charged surface: 215.572	Volume: 212.625
Hydrophobic surface: 203.361	Hydrophilic surface: 254.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03217298
PUBCHEM-ZINC05161834