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MMsINC code: MMs01793204

Type: Ionized
Formula: C₁₆H₁₆N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C16H17N3O4/c20-14(19-8-3-6-13(19)16(22)23)7-9-18-10-17-12-5-2-1-4-11(12)15(18)21/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.756 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -2.73891	SlogP: -0.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0830544	Sterimol/B1: 3.09536	Sterimol/B2: 3.28967	Sterimol/B3: 4.57841
Sterimol/B4: 5.0984	Sterimol/L: 16.5499

Surface and Volume Properties
Accessible surface: 544.92	Positive charged surface: 329.449	Negative charged surface: 215.471	Volume: 285.75
Hydrophobic surface: 370.473	Hydrophilic surface: 174.447

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

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Parent related molecule:

MMs01793203
IBS-ZINC02132260