MMsINC Database Search


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MMsINC code: MMs00062424

Type: Neutral
Formula: C₈H₈N₄O₄

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(O)=O)C

InChI:

InChI=1/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.9864 kcal/mol

Physical Properties
Molecular Weight: 224.176 g/mol	logS: -0.79016	SlogP: -0.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0734788	Sterimol/B1: 3.04983	Sterimol/B2: 3.17257	Sterimol/B3: 3.36865
Sterimol/B4: 5.26467	Sterimol/L: 12.092

Surface and Volume Properties
Accessible surface: 385.65	Positive charged surface: 266.689	Negative charged surface: 118.96	Volume: 181.25
Hydrophobic surface: 158.408	Hydrophilic surface: 227.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00062425
ASINEX-ZINC00039683