MMsINC Database Search


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MMsINC code: MMs01820506

Type: Ionized
Formula: C₁₅H₁₆N₃O₃-

SMILES:

O(CCCC)c1nc(Nc2ccccc2C(=O)[O-])ccn1

InChI:

InChI=1/C15H17N3O3/c1-2-3-10-21-15-16-9-8-13(18-15)17-12-7-5-4-6-11(12)14(19)20/h4-9H,2-3,10H2,1H3,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6992 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -4.14549	SlogP: 1.7626	Reactive groups: 0

Topological Properties
Globularity: 0.0316219	Sterimol/B1: 3.6444	Sterimol/B2: 3.68384	Sterimol/B3: 3.74977
Sterimol/B4: 5.11084	Sterimol/L: 18.616

Surface and Volume Properties
Accessible surface: 543.794	Positive charged surface: 344.02	Negative charged surface: 199.774	Volume: 273.875
Hydrophobic surface: 385.293	Hydrophilic surface: 158.501

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:

MMs01820505
IBS-ZINC02272106