MMsINC Database Search


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MMsINC code: MMs00258419

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C(NCCCCCC(=O)[O-])c1cccnc1

InChI:

InChI=1/C12H16N2O3/c15-11(16)6-2-1-3-8-14-12(17)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7301 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -1.01639	SlogP: 0.1217	Reactive groups: 0

Topological Properties
Globularity: 0.0167434	Sterimol/B1: 2.35287	Sterimol/B2: 2.66604	Sterimol/B3: 3.71645
Sterimol/B4: 3.97338	Sterimol/L: 17.645

Surface and Volume Properties
Accessible surface: 486.889	Positive charged surface: 323.025	Negative charged surface: 163.863	Volume: 228.875
Hydrophobic surface: 323.901	Hydrophilic surface: 162.988

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:

MMs00258418
ASINEX-ZINC01814786