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MMsINC code: MMs01837305

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

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

InChI:

InChI=1/C16H19N3O4/c20-14(17-9-3-8-15(21)22)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)23/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9172 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -2.57798	SlogP: 0.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0345788	Sterimol/B1: 2.41877	Sterimol/B2: 3.05476	Sterimol/B3: 3.76649
Sterimol/B4: 5.72484	Sterimol/L: 21.0632

Surface and Volume Properties
Accessible surface: 590.652	Positive charged surface: 373.388	Negative charged surface: 217.264	Volume: 297.375
Hydrophobic surface: 373.56	Hydrophilic surface: 217.092

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

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Parent related molecule:

MMs01837304
IBS-ZINC02340976