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MMsINC code: MMs02198254

Type: Neutral
Formula: C₇H₇N₅O₄

SMILES:

O=C1NC(=O)N(c2nc([N+](=O)[O-])n(c12)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.76407 kcal/mol

Physical Properties
Molecular Weight: 225.164 g/mol	logS: -2.18629	SlogP: -0.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0231719	Sterimol/B1: 2.37527	Sterimol/B2: 2.51282	Sterimol/B3: 3.5588
Sterimol/B4: 6.0943	Sterimol/L: 11.1357

Surface and Volume Properties
Accessible surface: 372.682	Positive charged surface: 225.054	Negative charged surface: 147.628	Volume: 172.625
Hydrophobic surface: 140.559	Hydrophilic surface: 232.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.