MMsINC Database Search


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MMsINC code: MMs02292052

Type: Ionized
Formula: C₈H₇N₄O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C(=O)[O-])C

InChI:

InChI=1/C8H8N4O4/c1-11-5-3(6(13)12(2)8(11)16)9-4(10-5)7(14)15/h1-2H3,(H,9,10)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.5715 kcal/mol

Physical Properties
Molecular Weight: 223.168 g/mol	logS: -0.85599	SlogP: -1.585	Reactive groups: 0

Topological Properties
Globularity: 0.0221723	Sterimol/B1: 2.02328	Sterimol/B2: 2.37916	Sterimol/B3: 2.37942
Sterimol/B4: 7.27284	Sterimol/L: 11.8173

Surface and Volume Properties
Accessible surface: 381.516	Positive charged surface: 231.233	Negative charged surface: 150.284	Volume: 179.875
Hydrophobic surface: 165.444	Hydrophilic surface: 216.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02292051
NCID-ZINC01652954