MMsINC Database Search


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MMsINC code: MMs02420543

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1CC(O)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(16)1-20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6073 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.66566	SlogP: -2.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0910959	Sterimol/B1: 2.15397	Sterimol/B2: 2.87582	Sterimol/B3: 3.99774
Sterimol/B4: 6.43938	Sterimol/L: 12.6608

Surface and Volume Properties
Accessible surface: 459.087	Positive charged surface: 342.122	Negative charged surface: 116.965	Volume: 229
Hydrophobic surface: 155.015	Hydrophilic surface: 304.072

Pharmacophoric Properties
Hydrogen bond donors: 5	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.