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MMsINC code: MMs01841424

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

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)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2802 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -2.45321	SlogP: 1.9969	Reactive groups: 0

Topological Properties
Globularity: 0.0528693	Sterimol/B1: 2.30048	Sterimol/B2: 3.54793	Sterimol/B3: 5.1231
Sterimol/B4: 5.2171	Sterimol/L: 17.6953

Surface and Volume Properties
Accessible surface: 576.588	Positive charged surface: 357.754	Negative charged surface: 218.834	Volume: 301.5
Hydrophobic surface: 437.263	Hydrophilic surface: 139.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01841425
IBS-ZINC02354414