MMsINC Database Search


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MMsINC code: MMs03396787

Type: Neutral
Formula: C₁₃H₁₆N₄O₅

SMILES:

O1C(C2OC(OC2C1n1c2NC=NC(=O)c2nc1)(C)C)CO

InChI:

InChI=1/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8-,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3325 kcal/mol

Physical Properties
Molecular Weight: 308.294 g/mol	logS: -2.16431	SlogP: -0.0176	Reactive groups: 0

Topological Properties
Globularity: 0.10164	Sterimol/B1: 2.19102	Sterimol/B2: 2.38501	Sterimol/B3: 4.33133
Sterimol/B4: 8.60821	Sterimol/L: 13.8647

Surface and Volume Properties
Accessible surface: 505.701	Positive charged surface: 337.954	Negative charged surface: 167.747	Volume: 264
Hydrophobic surface: 239.705	Hydrophilic surface: 265.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.