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MMsINC code: MMs02473617

Type: Neutral
Formula: C₁₁H₁₇N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=2N=C(NC(=O)C=2N(C1)C)N

InChI:

InChI=1/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20)/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.528 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: -0.24883	SlogP: -3.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0790385	Sterimol/B1: 2.1276	Sterimol/B2: 3.21507	Sterimol/B3: 3.60477
Sterimol/B4: 8.4253	Sterimol/L: 13.3385

Surface and Volume Properties
Accessible surface: 497.553	Positive charged surface: 413.368	Negative charged surface: 84.1847	Volume: 254.875
Hydrophobic surface: 213.787	Hydrophilic surface: 283.766

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.