MMsINC Database Search


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MMsINC code: MMs03202309

Type: Neutral
Formula: C₇H₆N₄O₄

SMILES:

O=C1NC(=O)Nc2ncn(OC(=O)C)c12

InChI:

InChI=1/C7H6N4O4/c1-3(12)15-11-2-8-5-4(11)6(13)10-7(14)9-5/h2H,1H3,(H2,9,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.170704 kcal/mol

Physical Properties
Molecular Weight: 210.149 g/mol	logS: -1.33623	SlogP: -0.8665	Reactive groups: 0

Topological Properties
Globularity: 0.0106742	Sterimol/B1: 2.19498	Sterimol/B2: 2.49932	Sterimol/B3: 3.45965
Sterimol/B4: 4.57111	Sterimol/L: 12.7834

Surface and Volume Properties
Accessible surface: 363.259	Positive charged surface: 210.407	Negative charged surface: 152.853	Volume: 158.5
Hydrophobic surface: 123.445	Hydrophilic surface: 239.814

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