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IBS-ZINC02242352

MMsINC code: MMs01813810

Type: Ionized
Formula: C₁₆H₁₉N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CCCCCC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C16H20N4O4/c1-11(16(23)24)17-14(21)9-3-2-6-10-20-15(22)12-7-4-5-8-13(12)18-19-20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,21)(H,23,24)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5834 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 331.352 g/mol	logS: -2.99802	SlogP: 0.9561	Reactive groups: 0

Topological Properties
Globularity: 0.0343885	Sterimol/B1: 2.38999	Sterimol/B2: 3.19543	Sterimol/B3: 4.03436
Sterimol/B4: 5.2809	Sterimol/L: 20.9643

Surface and Volume Properties
Accessible surface: 615.55	Positive charged surface: 358.125	Negative charged surface: 257.425	Volume: 308
Hydrophobic surface: 434.76	Hydrophilic surface: 180.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01813809
IBS-ZINC02242352