MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01837333

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)NCCC(O)=O)c1ccccc1

InChI:

InChI=1/C18H16N4O4/c23-15(24)10-11-19-17(25)16(12-6-2-1-3-7-12)22-18(26)13-8-4-5-9-14(13)20-21-22/h1-9,16H,10-11H2,(H,19,25)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5012 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -3.57295	SlogP: 2.5688	Reactive groups: 0

Topological Properties
Globularity: 0.102671	Sterimol/B1: 2.49876	Sterimol/B2: 3.60364	Sterimol/B3: 4.37802
Sterimol/B4: 9.00364	Sterimol/L: 17.447

Surface and Volume Properties
Accessible surface: 601.376	Positive charged surface: 325.171	Negative charged surface: 276.205	Volume: 316.375
Hydrophobic surface: 437.562	Hydrophilic surface: 163.814

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01837334
IBS-ZINC02341114