MMsINC Database Search


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MMsINC code: MMs02325027

Type: Ionized
Formula: C₇H₉N₄O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[NH3+]

InChI:

InChI=1/C7H8N4O4/c8-3-6(12)10-9-4-5-1-2-7(15-5)11(13)14/h1-2,4H,3,8H2,(H,10,12)/p+1/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2373 kcal/mol

Physical Properties
Molecular Weight: 213.173 g/mol	logS: -2.29028	SlogP: -1.1202	Reactive groups: 0

Topological Properties
Globularity: 0.00880825	Sterimol/B1: 2.37213	Sterimol/B2: 2.39702	Sterimol/B3: 2.56716
Sterimol/B4: 6.22388	Sterimol/L: 14.7686

Surface and Volume Properties
Accessible surface: 426.523	Positive charged surface: 250.802	Negative charged surface: 175.721	Volume: 179
Hydrophobic surface: 145.317	Hydrophilic surface: 281.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02325026
NCID-ZINC01693519