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MMsINC code: MMs01793947

Type: Ionized
Formula: C₁₅H₁₆N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NCCCC(=O)[O-])C

InChI:

InChI=1/C15H17N3O4/c1-10(14(21)16-8-4-7-13(19)20)18-9-17-12-6-3-2-5-11(12)15(18)22/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,21)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9878 kcal/mol

Physical Properties
Molecular Weight: 302.31 g/mol	logS: -2.8215	SlogP: -0.163	Reactive groups: 0

Topological Properties
Globularity: 0.0656267	Sterimol/B1: 2.04721	Sterimol/B2: 2.38763	Sterimol/B3: 4.67444
Sterimol/B4: 6.02811	Sterimol/L: 18.2398

Surface and Volume Properties
Accessible surface: 546.88	Positive charged surface: 322.245	Negative charged surface: 224.634	Volume: 280.25
Hydrophobic surface: 332.721	Hydrophilic surface: 214.159

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:

MMs01793946
IBS-ZINC02136320