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MMsINC code: MMs00867551

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O=C(NCCCCNC(=O)c1cc([O-])c[nH+]c1)c1cc([O-])c[nH+]c1

InChI:

InChI=1/C16H18N4O4/c21-13-5-11(7-17-9-13)15(23)19-3-1-2-4-20-16(24)12-6-14(22)10-18-8-12/h5-10,21-22H,1-4H2,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2907 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -1.10696	SlogP: 0.5424	Reactive groups: 0

Topological Properties
Globularity: 0.00509249	Sterimol/B1: 2.37502	Sterimol/B2: 2.37842	Sterimol/B3: 3.75242
Sterimol/B4: 5.19214	Sterimol/L: 21.7506

Surface and Volume Properties
Accessible surface: 602.19	Positive charged surface: 404.184	Negative charged surface: 198.006	Volume: 304.5
Hydrophobic surface: 297.928	Hydrophilic surface: 304.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.