MMsINC Database Search


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MMsINC code: MMs00081493

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4344 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.54746	SlogP: 3.53207	Reactive groups: 0

Topological Properties
Globularity: 0.0648375	Sterimol/B1: 2.94281	Sterimol/B2: 4.54828	Sterimol/B3: 4.64136
Sterimol/B4: 4.87458	Sterimol/L: 17.2994

Surface and Volume Properties
Accessible surface: 546.568	Positive charged surface: 335.506	Negative charged surface: 205.934	Volume: 280.125
Hydrophobic surface: 433.497	Hydrophilic surface: 113.071

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