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MMsINC code: MMs00073959

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H17N3O/c21-17(12-13-6-2-1-3-7-13)18-11-10-16-19-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7351 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.67337	SlogP: 2.46424	Reactive groups: 0

Topological Properties
Globularity: 0.0477098	Sterimol/B1: 2.83179	Sterimol/B2: 3.33053	Sterimol/B3: 4.20001
Sterimol/B4: 5.20395	Sterimol/L: 18.2674

Surface and Volume Properties
Accessible surface: 561.591	Positive charged surface: 356.427	Negative charged surface: 205.163	Volume: 279.5
Hydrophobic surface: 474.112	Hydrophilic surface: 87.479

Pharmacophoric Properties
Hydrogen bond donors: 3	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.