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MMsINC code: MMs02292051

Type: Neutral
Formula: C₈H₈N₄O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.0011 kcal/mol

Physical Properties
Molecular Weight: 224.176 g/mol	logS: -0.59554	SlogP: -0.2503	Reactive groups: 0

Topological Properties
Globularity: 0.0174998	Sterimol/B1: 1.969	Sterimol/B2: 2.37495	Sterimol/B3: 2.51315
Sterimol/B4: 7.13582	Sterimol/L: 12.4276

Surface and Volume Properties
Accessible surface: 390.853	Positive charged surface: 270.477	Negative charged surface: 120.376	Volume: 180.125
Hydrophobic surface: 164.594	Hydrophilic surface: 226.259

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02292052
NCID-ZINC01652954