MMsINC Database Search


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

MMsINC code: MMs02224799

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

OC1CC(CC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C10H15N3O3/c11-9-1-2-13(10(16)12-9)7-3-6(5-14)4-8(7)15/h1-2,6-8,14-15H,3-5H2,(H2,11,12,16)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6134 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -0.73145	SlogP: -0.5753	Reactive groups: 0

Topological Properties
Globularity: 0.124399	Sterimol/B1: 2.99216	Sterimol/B2: 3.77421	Sterimol/B3: 3.87724
Sterimol/B4: 4.10782	Sterimol/L: 13.4633

Surface and Volume Properties
Accessible surface: 419.114	Positive charged surface: 300.267	Negative charged surface: 118.847	Volume: 204.875
Hydrophobic surface: 206.626	Hydrophilic surface: 212.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.