MMsINC Database Search


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MMsINC code: MMs00092829

Type: Ionized
Formula: C₉H₁₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CC1=CNC(=O)NC1=O

InChI:

InChI=1/C9H13N3O3/c13-8-7(5-10-9(14)11-8)6-12-1-3-15-4-2-12/h5H,1-4,6H2,(H2,10,11,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.58281 kcal/mol

Physical Properties
Molecular Weight: 212.229 g/mol	logS: -0.58762	SlogP: -2.3752	Reactive groups: 0

Topological Properties
Globularity: 0.121081	Sterimol/B1: 2.45792	Sterimol/B2: 2.99779	Sterimol/B3: 3.80035
Sterimol/B4: 5.33322	Sterimol/L: 12.8844

Surface and Volume Properties
Accessible surface: 403.167	Positive charged surface: 303.551	Negative charged surface: 99.6164	Volume: 195.625
Hydrophobic surface: 217.271	Hydrophilic surface: 185.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

Parent related molecule:

MMs00092828
ASINEX-ZINC00209571