MMsINC Database Search


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MMsINC code: MMs03946711

Type: Neutral
Formula: C₇H₈N₅O₄+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([nH+]c12)[N+](=O)[O-])C

InChI:

InChI=1/C7H7N5O4/c1-10-4-3(5(13)11(2)7(10)14)8-6(9-4)12(15)16/h1-2H3,(H,8,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5451 kcal/mol

Physical Properties
Molecular Weight: 226.172 g/mol	logS: -2.1619	SlogP: -0.6212	Reactive groups: 0

Topological Properties
Globularity: 0.0207968	Sterimol/B1: 1.969	Sterimol/B2: 2.37406	Sterimol/B3: 2.5131
Sterimol/B4: 7.14272	Sterimol/L: 11.9093

Surface and Volume Properties
Accessible surface: 381.861	Positive charged surface: 246.101	Negative charged surface: 135.76	Volume: 174.75
Hydrophobic surface: 146.937	Hydrophilic surface: 234.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.