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MMsINC code: MMs02453929

Type: Ionized
Formula: C₁₀H₁₃N₆O₄-

SMILES:

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

InChI:

InChI=1/C10H13N6O4/c11-8-5-9(14-3-16(8)12)15(2-13-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10-11,17-18H,1,12H2/q-1/b11-8+/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6672 kcal/mol

Physical Properties
Molecular Weight: 281.252 g/mol	logS: -0.86694	SlogP: -1.79723	Reactive groups: 0

Topological Properties
Globularity: 0.106998	Sterimol/B1: 1.32096	Sterimol/B2: 3.29059	Sterimol/B3: 4.79484
Sterimol/B4: 6.43221	Sterimol/L: 14.1423

Surface and Volume Properties
Accessible surface: 466.725	Positive charged surface: 308.465	Negative charged surface: 158.26	Volume: 230.25
Hydrophobic surface: 177.697	Hydrophilic surface: 289.028

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Parent related molecule:

MMs02453928
NCID-ZINC05351032