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MMsINC code: MMs02509868

Type: Neutral
Formula: C₁₂H₁₇N₅O₆

SMILES:

O1CC(O)C(O)C(O)C1n1c2N=C(OC)N(C)C(=O)c2nc1N

InChI:

InChI=1/C12H17N5O6/c1-16-9(21)5-8(15-12(16)22-2)17(11(13)14-5)10-7(20)6(19)4(18)3-23-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,14)/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2862 kcal/mol

Physical Properties
Molecular Weight: 327.297 g/mol	logS: -1.0119	SlogP: -2.1082	Reactive groups: 0

Topological Properties
Globularity: 0.0855029	Sterimol/B1: 3.6898	Sterimol/B2: 4.21363	Sterimol/B3: 5.18161
Sterimol/B4: 5.68202	Sterimol/L: 14.5558

Surface and Volume Properties
Accessible surface: 522.592	Positive charged surface: 416.206	Negative charged surface: 106.386	Volume: 272.375
Hydrophobic surface: 264.413	Hydrophilic surface: 258.179

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02509869
NCID-ZINC05886033