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MMsINC code: MMs01955056

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O=C(N)CC(Nc1c2c(nc3c1cccc3)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H15N3O3/c18-15(21)9-14(17(22)23)20-16-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)16/h1-8,14H,9H2,(H2,18,21)(H,19,20)(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4776 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -4.03333	SlogP: 0.7938	Reactive groups: 0

Topological Properties
Globularity: 0.102392	Sterimol/B1: 2.56461	Sterimol/B2: 2.845	Sterimol/B3: 5.22492
Sterimol/B4: 9.47458	Sterimol/L: 13.1314

Surface and Volume Properties
Accessible surface: 517.559	Positive charged surface: 269.493	Negative charged surface: 238.84	Volume: 285.5
Hydrophobic surface: 313.535	Hydrophilic surface: 204.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01955055
IBS-ZINC05529514