MMsINC Database Search


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MMsINC code: MMs02332516

Type: Ionized
Formula: C₁₄H₁₃N₄O₄-

SMILES:

O=C(NC(C(=O)NCC(=O)[O-])C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C14H14N4O4/c1-8(13(21)16-7-12(19)20)17-14(22)11-6-15-9-4-2-3-5-10(9)18-11/h2-6,8H,7H2,1H3,(H,16,21)(H,17,22)(H,19,20)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4754 kcal/mol

Physical Properties
Molecular Weight: 301.282 g/mol	logS: -1.7392	SlogP: -1.3858	Reactive groups: 0

Topological Properties
Globularity: 0.0298384	Sterimol/B1: 2.37055	Sterimol/B2: 3.0006	Sterimol/B3: 4.0225
Sterimol/B4: 6.35928	Sterimol/L: 17.5254

Surface and Volume Properties
Accessible surface: 536.646	Positive charged surface: 305.97	Negative charged surface: 230.677	Volume: 267.25
Hydrophobic surface: 302.632	Hydrophilic surface: 234.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02332515
NCID-ZINC01703489