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MMsINC code: MMs02398388

Type: Ionized
Formula: C₁₂H₁₇N₄O₆-

SMILES:

O(C(n1c2ncncc2nc1)C([O-])C(O)C(O)C(O)CO)C

InChI:

InChI=1/C12H17N4O6/c1-22-12(10(21)9(20)8(19)7(18)3-17)16-5-15-6-2-13-4-14-11(6)16/h2,4-5,7-10,12,17-20H,3H2,1H3/q-1/t7-,8-,9-,10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.698 kcal/mol

Physical Properties
Molecular Weight: 313.29 g/mol	logS: -0.44814	SlogP: -2.0591	Reactive groups: 0

Topological Properties
Globularity: 0.16206	Sterimol/B1: 2.24181	Sterimol/B2: 2.64714	Sterimol/B3: 4.6287
Sterimol/B4: 9.08324	Sterimol/L: 12.8749

Surface and Volume Properties
Accessible surface: 504.141	Positive charged surface: 370.621	Negative charged surface: 133.52	Volume: 266.5
Hydrophobic surface: 291.385	Hydrophilic surface: 212.756

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs02398387
NCID-ZINC04726403