MMsINC Database Search


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

MMsINC code: MMs00255777

Type: Ionized
Formula: C₉H₉N₄O₄-

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)[O-])C

InChI:

InChI=1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)10-4-13(7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.634 kcal/mol

Physical Properties
Molecular Weight: 237.195 g/mol	logS: -0.94462	SlogP: -1.4588	Reactive groups: 0

Topological Properties
Globularity: 0.0590452	Sterimol/B1: 2.361	Sterimol/B2: 2.46934	Sterimol/B3: 3.35398
Sterimol/B4: 6.59463	Sterimol/L: 11.6822

Surface and Volume Properties
Accessible surface: 391.262	Positive charged surface: 246.028	Negative charged surface: 145.235	Volume: 196
Hydrophobic surface: 213.875	Hydrophilic surface: 177.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00255776
ASINEX-ZINC01692470