MMsINC Database Search


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MMsINC code: MMs02273190

Type: Ionized
Formula: C₁₅H₁₆N₃O₃-

SMILES:

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

InChI:

InChI=1/C15H17N3O3/c1-3-9(2)13(15(20)21)18-14(19)12-8-16-10-6-4-5-7-11(10)17-12/h4-9,13H,3H2,1-2H3,(H,18,19)(H,20,21)/p-1/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.211 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -2.48539	SlogP: 0.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0962216	Sterimol/B1: 2.50194	Sterimol/B2: 3.1339	Sterimol/B3: 5.1135
Sterimol/B4: 6.10559	Sterimol/L: 15.2703

Surface and Volume Properties
Accessible surface: 512.761	Positive charged surface: 302.864	Negative charged surface: 209.898	Volume: 270.75
Hydrophobic surface: 331.573	Hydrophilic surface: 181.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02273189
NCID-ZINC01626854