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MMsINC code: MMs01005471

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

O=C(Nc1ncc(cc1)C)c1cccnc1C(=O)[O-]

InChI:

InChI=1/C13H11N3O3/c1-8-4-5-10(15-7-8)16-12(17)9-3-2-6-14-11(9)13(18)19/h2-7H,1H3,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4267 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -1.69309	SlogP: 0.40082	Reactive groups: 0

Topological Properties
Globularity: 0.0150331	Sterimol/B1: 2.45845	Sterimol/B2: 3.14631	Sterimol/B3: 3.57325
Sterimol/B4: 5.1381	Sterimol/L: 15.2694

Surface and Volume Properties
Accessible surface: 459.259	Positive charged surface: 270.852	Negative charged surface: 188.408	Volume: 229.375
Hydrophobic surface: 322.94	Hydrophilic surface: 136.319

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:

MMs01005470
CHEMDIV-ZINC06737265