MMsINC Database Search


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MMsINC code: MMs02451171

Type: Neutral
Formula: C₁₃H₁₈N₆O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CN(\N=C/N(C)C)C(=O)c2nc1

InChI:

InChI=1/C13H18N6O5/c1-17(2)6-16-19-5-15-11-8(12(19)23)14-4-18(11)13-10(22)9(21)7(3-20)24-13/h4-7,9-10,13,20-22H,3H2,1-2H3/b16-6-/t7-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.046 kcal/mol

Physical Properties
Molecular Weight: 338.324 g/mol	logS: -0.67829	SlogP: -1.7894	Reactive groups: 0

Topological Properties
Globularity: 0.0702228	Sterimol/B1: 3.19687	Sterimol/B2: 3.28778	Sterimol/B3: 4.81518
Sterimol/B4: 5.35912	Sterimol/L: 15.6352

Surface and Volume Properties
Accessible surface: 535.761	Positive charged surface: 411.792	Negative charged surface: 123.969	Volume: 286.25
Hydrophobic surface: 279.451	Hydrophilic surface: 256.31

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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: no related molecules available.