MMsINC Database Search


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MMsINC code: MMs02425775

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C(=CC(=NC1=O)N)C

InChI:

InChI=1/C10H15N3O5/c1-4-2-6(11)12-10(17)13(4)9-8(16)7(15)5(3-14)18-9/h2,5,7-9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6475 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.37857	SlogP: -1.878	Reactive groups: 0

Topological Properties
Globularity: 0.158646	Sterimol/B1: 2.13307	Sterimol/B2: 2.87466	Sterimol/B3: 4.74695
Sterimol/B4: 6.0868	Sterimol/L: 12.7713

Surface and Volume Properties
Accessible surface: 443.147	Positive charged surface: 305.389	Negative charged surface: 137.758	Volume: 221.625
Hydrophobic surface: 177.983	Hydrophilic surface: 265.164

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.