MMsINC Database Search


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MMsINC code: MMs03470118

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

n1ccn(c1)Cc1cc(\N=C\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C19H17N3/c1-2-6-17(7-3-1)9-5-11-21-19-10-4-8-18(14-19)15-22-13-12-20-16-22/h1-14,16H,15H2/b9-5+,21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8317 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -4.08157	SlogP: 4.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0590475	Sterimol/B1: 3.41523	Sterimol/B2: 3.96296	Sterimol/B3: 4.3455
Sterimol/B4: 6.03065	Sterimol/L: 17.759

Surface and Volume Properties
Accessible surface: 583.665	Positive charged surface: 355.954	Negative charged surface: 227.711	Volume: 301.5
Hydrophobic surface: 513.803	Hydrophilic surface: 69.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.