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MMsINC code: MMs01821124

Type: Ionized
Formula: C₁₃H₁₆N₃O₄-

SMILES:

O=C(Nc1ccncc1)CCCNC(=O)CCC(=O)[O-]

InChI:

InChI=1/C13H17N3O4/c17-11(3-4-13(19)20)15-7-1-2-12(18)16-10-5-8-14-9-6-10/h5-6,8-9H,1-4,7H2,(H,15,17)(H,19,20)(H,14,16,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95456 kcal/mol

Physical Properties
Molecular Weight: 278.288 g/mol	logS: -0.60522	SlogP: -0.5534	Reactive groups: 0

Topological Properties
Globularity: 0.00894758	Sterimol/B1: 2.38218	Sterimol/B2: 2.39411	Sterimol/B3: 2.54379
Sterimol/B4: 5.13921	Sterimol/L: 19.9714

Surface and Volume Properties
Accessible surface: 544.733	Positive charged surface: 365.341	Negative charged surface: 179.393	Volume: 259.875
Hydrophobic surface: 333.082	Hydrophilic surface: 211.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01821123
IBS-ZINC02273762