MMsINC Database Search


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MMsINC code: MMs00076677

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H17N3O/c1-2-19-14-9-5-4-8-13(14)18-16(19)17-11-12-7-3-6-10-15(12)20/h3-10,20H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8876 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.82995	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0820489	Sterimol/B1: 2.51354	Sterimol/B2: 3.72605	Sterimol/B3: 4.05968
Sterimol/B4: 7.557	Sterimol/L: 15.8624

Surface and Volume Properties
Accessible surface: 520.801	Positive charged surface: 325.653	Negative charged surface: 195.149	Volume: 269.25
Hydrophobic surface: 420.261	Hydrophilic surface: 100.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.