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MMsINC code: MMs00703209

Type: Ionized
Formula: C₁₁H₁₃N₂O₃-

SMILES:

O=C(NCc1cccnc1)CCCC(=O)[O-]

InChI:

InChI=1/C11H14N2O3/c14-10(4-1-5-11(15)16)13-8-9-3-2-6-12-7-9/h2-3,6-7H,1,4-5,8H2,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5146 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -0.49477	SlogP: -0.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0463373	Sterimol/B1: 2.47409	Sterimol/B2: 2.53658	Sterimol/B3: 3.45739
Sterimol/B4: 5.25682	Sterimol/L: 15.7937

Surface and Volume Properties
Accessible surface: 456.762	Positive charged surface: 296.985	Negative charged surface: 159.777	Volume: 212.75
Hydrophobic surface: 287.819	Hydrophilic surface: 168.943

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

MMs00703208
CHEMBRIDGE-ZINC02156046