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MMsINC code: MMs02471749

Type: Ionized
Formula: C₉H₁₁N₄O₇-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=C([N+](=O)[O-])C(=NC1=O)N

InChI:

InChI=1/C9H11N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8,14-15H,2H2,(H2,10,11,17)/q-1/t4-,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9284 kcal/mol

Physical Properties
Molecular Weight: 287.208 g/mol	logS: -0.97019	SlogP: -2.2255	Reactive groups: 1

Topological Properties
Globularity: 0.122827	Sterimol/B1: 3.59443	Sterimol/B2: 3.72824	Sterimol/B3: 4.03511
Sterimol/B4: 4.89755	Sterimol/L: 12.8965

Surface and Volume Properties
Accessible surface: 444.542	Positive charged surface: 231.871	Negative charged surface: 212.671	Volume: 219.375
Hydrophobic surface: 119.329	Hydrophilic surface: 325.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02471748
NCID-ZINC05540779