MMsINC Database Search


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MMsINC code: MMs02026630

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)N1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2403 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.66489	SlogP: 3.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0237191	Sterimol/B1: 2.96107	Sterimol/B2: 3.08065	Sterimol/B3: 3.17428
Sterimol/B4: 4.80682	Sterimol/L: 16.0043

Surface and Volume Properties
Accessible surface: 491.402	Positive charged surface: 340.624	Negative charged surface: 144.846	Volume: 252
Hydrophobic surface: 435.792	Hydrophilic surface: 55.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.