MMsINC Database Search


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MMsINC code: MMs03203824

Type: Neutral
Formula: C₈H₈N₄O₄

SMILES:

O=C1NC(=O)N(OC(=O)C)c2nc([nH]c12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6149 kcal/mol

Physical Properties
Molecular Weight: 224.176 g/mol	logS: -1.42005	SlogP: -0.13398	Reactive groups: 0

Topological Properties
Globularity: 0.0440407	Sterimol/B1: 2.39211	Sterimol/B2: 2.48077	Sterimol/B3: 3.25904
Sterimol/B4: 7.16764	Sterimol/L: 11.4815

Surface and Volume Properties
Accessible surface: 405.87	Positive charged surface: 227.245	Negative charged surface: 178.625	Volume: 178.625
Hydrophobic surface: 204.186	Hydrophilic surface: 201.684

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: no related molecules available.