MMsINC Database Search


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MMsINC code: MMs01095023

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(\CCC)/c1ccccc1

InChI:

InChI=1/C17H19N3O/c1-2-9-16(14-10-5-3-6-11-14)19-20-17(21)18-15-12-7-4-8-13-15/h3-8,10-13H,2,9H2,1H3,(H2,18,20,21)/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1796 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.45848	SlogP: 4.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0370976	Sterimol/B1: 2.14329	Sterimol/B2: 2.46905	Sterimol/B3: 3.55096
Sterimol/B4: 9.37597	Sterimol/L: 16.26

Surface and Volume Properties
Accessible surface: 555.286	Positive charged surface: 317.788	Negative charged surface: 237.499	Volume: 288.75
Hydrophobic surface: 466.066	Hydrophilic surface: 89.22

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.