MMsINC Database Search


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MMsINC code: MMs02325024

Type: Neutral
Formula: C₇H₈N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N(C(=O)N)C

InChI:

InChI=1/C7H8N4O4/c1-10(7(8)12)9-4-5-2-3-6(15-5)11(13)14/h2-4H,1H3,(H2,8,12)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9655 kcal/mol

Physical Properties
Molecular Weight: 212.165 g/mol	logS: -2.46453	SlogP: 0.5322	Reactive groups: 0

Topological Properties
Globularity: 0.00970402	Sterimol/B1: 2.09717	Sterimol/B2: 2.47125	Sterimol/B3: 2.74256
Sterimol/B4: 6.02571	Sterimol/L: 13.323

Surface and Volume Properties
Accessible surface: 406.873	Positive charged surface: 225.213	Negative charged surface: 181.661	Volume: 174
Hydrophobic surface: 163.793	Hydrophilic surface: 243.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.