MMsINC Database Search


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MMsINC code: MMs03185494

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

Oc1ccccc1-c1ncnc(N2CCCCC2)c1

InChI:

InChI=1/C15H17N3O/c19-14-7-3-2-6-12(14)13-10-15(17-11-16-13)18-8-4-1-5-9-18/h2-3,6-7,10-11,19H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7665 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.31379	SlogP: 2.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0285834	Sterimol/B1: 2.549	Sterimol/B2: 2.91321	Sterimol/B3: 3.33478
Sterimol/B4: 7.28878	Sterimol/L: 14.7892

Surface and Volume Properties
Accessible surface: 485.901	Positive charged surface: 350.198	Negative charged surface: 130.167	Volume: 254.75
Hydrophobic surface: 385.004	Hydrophilic surface: 100.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.