MMsINC Database Search


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MMsINC code: MMs02332498

Type: Ionized
Formula: C₁₅H₁₆N₃O₃-

SMILES:

O=C(N(C(C(C)C)C(=O)[O-])C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C15H17N3O3/c1-9(2)13(15(20)21)18(3)14(19)12-8-16-10-6-4-5-7-11(10)17-12/h4-9,13H,1-3H3,(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8282 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -1.86418	SlogP: 0.4763	Reactive groups: 0

Topological Properties
Globularity: 0.0553218	Sterimol/B1: 2.20518	Sterimol/B2: 2.91779	Sterimol/B3: 5.03987
Sterimol/B4: 6.02841	Sterimol/L: 15.6552

Surface and Volume Properties
Accessible surface: 506.099	Positive charged surface: 298.637	Negative charged surface: 207.462	Volume: 273.25
Hydrophobic surface: 341.315	Hydrophilic surface: 164.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02332497
NCID-ZINC01703471