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MMsINC code: MMs02387413

Type: Ionized
Formula: C₁₀H₁₀N₇O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=Cn3nnnc3-c2nc1

InChI:

InChI=1/C10H10N7O4/c18-1-4-6(19)7(20)10(21-4)16-2-11-5-8(16)12-3-17-9(5)13-14-15-17/h2-4,6-7,10,18-19H,1H2/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6515 kcal/mol

Physical Properties
Molecular Weight: 292.235 g/mol	logS: -0.88625	SlogP: -1.7967	Reactive groups: 0

Topological Properties
Globularity: 0.125272	Sterimol/B1: 2.18101	Sterimol/B2: 2.8342	Sterimol/B3: 4.8787
Sterimol/B4: 5.67292	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 458.884	Positive charged surface: 248.945	Negative charged surface: 175.559	Volume: 229.125
Hydrophobic surface: 220.31	Hydrophilic surface: 238.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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

search links for this molecule:

Parent related molecule:

MMs02387412
NCID-ZINC04429361