MMsINC Database Search


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MMsINC code: MMs01395484

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C18H17N3O3/c1-2-23-14-9-7-13(8-10-14)21-17(22)11-24-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0276 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.87008	SlogP: 3.046	Reactive groups: 0

Topological Properties
Globularity: 0.011153	Sterimol/B1: 2.69822	Sterimol/B2: 3.08687	Sterimol/B3: 3.97023
Sterimol/B4: 5.96262	Sterimol/L: 20.3941

Surface and Volume Properties
Accessible surface: 604.421	Positive charged surface: 397.799	Negative charged surface: 200.951	Volume: 307.5
Hydrophobic surface: 453.399	Hydrophilic surface: 151.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.