MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03075956

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CO)C(CC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)/t6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0302 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.55305	SlogP: -0.9913	Reactive groups: 0

Topological Properties
Globularity: 0.126246	Sterimol/B1: 2.97226	Sterimol/B2: 4.04646	Sterimol/B3: 4.13494
Sterimol/B4: 5.29408	Sterimol/L: 12.7983

Surface and Volume Properties
Accessible surface: 438.533	Positive charged surface: 314.989	Negative charged surface: 123.544	Volume: 213.75
Hydrophobic surface: 206.37	Hydrophilic surface: 232.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.