MMsINC Database Search


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MMsINC code: MMs02238623

Type: Ionized
Formula: C₁₅H₁₆N₃O₃-

SMILES:

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

InChI:

InChI=1/C15H17N3O3/c1-9(2)7-12(15(20)21)18-14(19)13-8-16-10-5-3-4-6-11(10)17-13/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4353 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -2.79884	SlogP: 0.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0962673	Sterimol/B1: 2.27534	Sterimol/B2: 3.5897	Sterimol/B3: 5.55941
Sterimol/B4: 5.7739	Sterimol/L: 15.0021

Surface and Volume Properties
Accessible surface: 521.198	Positive charged surface: 312.51	Negative charged surface: 208.688	Volume: 272.375
Hydrophobic surface: 332.015	Hydrophilic surface: 189.183

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:

MMs02238622
NCID-ZINC01581180