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MMsINC code: MMs02439241

Type: Ionized
Formula: C₁₀H₁₁N₆O₄-

SMILES:

O1C(C(=O)N)C(O)C([O-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17H,(H2,12,19)(H2,11,13,14)/q-1/t4-,5+,6+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4561 kcal/mol

Physical Properties
Molecular Weight: 279.236 g/mol	logS: -1.5153	SlogP: -1.9533	Reactive groups: 0

Topological Properties
Globularity: 0.0910783	Sterimol/B1: 2.44761	Sterimol/B2: 3.5877	Sterimol/B3: 4.78563
Sterimol/B4: 5.57741	Sterimol/L: 13.2774

Surface and Volume Properties
Accessible surface: 446.326	Positive charged surface: 299.194	Negative charged surface: 147.132	Volume: 224.125
Hydrophobic surface: 131.189	Hydrophilic surface: 315.137

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02439240
NCID-ZINC05086141