MMsINC Database Search


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MMsINC code: MMs01841425

Type: Ionized
Formula: C₁₆H₁₇N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CCCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C16H18N4O4/c21-14(19-9-3-7-13(19)16(23)24)8-4-10-20-15(22)11-5-1-2-6-12(11)17-18-20/h1-2,5-6,13H,3-4,7-10H2,(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.325 kcal/mol

Physical Properties
Molecular Weight: 329.336 g/mol	logS: -2.71366	SlogP: 0.6622	Reactive groups: 0

Topological Properties
Globularity: 0.0487983	Sterimol/B1: 2.27879	Sterimol/B2: 3.18414	Sterimol/B3: 4.81308
Sterimol/B4: 5.20829	Sterimol/L: 17.8761

Surface and Volume Properties
Accessible surface: 576.198	Positive charged surface: 331.056	Negative charged surface: 245.142	Volume: 297.125
Hydrophobic surface: 433.238	Hydrophilic surface: 142.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01841424
IBS-ZINC02354414