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MMsINC code: MMs03265581

Type: Neutral
Formula: C₇H₆N₄O₄

SMILES:

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

InChI:

InChI=1/C7H6N4O4/c1-3(12)15-11-5-4(8-2-9-5)6(13)10-7(11)14/h2H,1H3,(H,8,9)(H,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3124 kcal/mol

Physical Properties
Molecular Weight: 210.149 g/mol	logS: -1.42776	SlogP: -0.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0416278	Sterimol/B1: 2.55532	Sterimol/B2: 3.13736	Sterimol/B3: 4.34925
Sterimol/B4: 4.89303	Sterimol/L: 10.9411

Surface and Volume Properties
Accessible surface: 371.421	Positive charged surface: 218.019	Negative charged surface: 153.402	Volume: 162.75
Hydrophobic surface: 160.903	Hydrophilic surface: 210.518

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.