MMsINC Database Search


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MMsINC code: MMs03537600

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

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

InChI:

InChI=1/C10H15N3O5/c11-6-1-3-13(10(17)12-6)9-8(16)7(15)5(18-9)2-4-14/h1,3,5,7-9,14-16H,2,4H2,(H2,11,12,17)/t5-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7536 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.27418	SlogP: -1.878	Reactive groups: 0

Topological Properties
Globularity: 0.102574	Sterimol/B1: 2.61683	Sterimol/B2: 4.06849	Sterimol/B3: 4.81459
Sterimol/B4: 4.93183	Sterimol/L: 13.2017

Surface and Volume Properties
Accessible surface: 451.499	Positive charged surface: 316.451	Negative charged surface: 135.048	Volume: 223.125
Hydrophobic surface: 189.32	Hydrophilic surface: 262.179

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.