MMsINC Database Search


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MMsINC code: MMs01820505

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6978 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.88504	SlogP: 3.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0453271	Sterimol/B1: 3.12168	Sterimol/B2: 4.15939	Sterimol/B3: 4.55541
Sterimol/B4: 5.23748	Sterimol/L: 18.1687

Surface and Volume Properties
Accessible surface: 545.799	Positive charged surface: 384.791	Negative charged surface: 161.008	Volume: 276
Hydrophobic surface: 378.98	Hydrophilic surface: 166.819

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01820506
IBS-ZINC02272106