MMsINC Database Search


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MMsINC code: MMs01927392

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1c2c(nc(nc2NCCCO)CC)c2c1cccc2

InChI:

InChI=1/C15H17N3O2/c1-2-12-17-13-10-6-3-4-7-11(10)20-14(13)15(18-12)16-8-5-9-19/h3-4,6-7,19H,2,5,8-9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.738 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.84956	SlogP: 2.73267	Reactive groups: 0

Topological Properties
Globularity: 0.0272756	Sterimol/B1: 2.06267	Sterimol/B2: 2.54462	Sterimol/B3: 3.42892
Sterimol/B4: 9.43241	Sterimol/L: 16.4451

Surface and Volume Properties
Accessible surface: 535.188	Positive charged surface: 380.168	Negative charged surface: 149.764	Volume: 263.75
Hydrophobic surface: 398.427	Hydrophilic surface: 136.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.