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MMsINC code: MMs02400562

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncncc2nc1

InChI:

InChI=1/C10H11N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2/q-1/t6-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -1.00206	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.138675	Sterimol/B1: 2.94425	Sterimol/B2: 3.46217	Sterimol/B3: 3.48407
Sterimol/B4: 5.09572	Sterimol/L: 12.7528

Surface and Volume Properties
Accessible surface: 429.768	Positive charged surface: 298.425	Negative charged surface: 131.343	Volume: 208.875
Hydrophobic surface: 224.112	Hydrophilic surface: 205.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02400561
NCID-ZINC04758248