MMsINC Database Search


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MMsINC code: MMs03470117

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

n1ccn(c1)Cc1ccc(\N=C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C19H17N3/c1-2-5-17(6-3-1)7-4-12-21-19-10-8-18(9-11-19)15-22-14-13-20-16-22/h1-14,16H,15H2/b7-4+,21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4815 kcal/mol

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

Topological Properties
Globularity: 0.0361409	Sterimol/B1: 3.53659	Sterimol/B2: 3.83023	Sterimol/B3: 3.99416
Sterimol/B4: 3.99827	Sterimol/L: 19.2488

Surface and Volume Properties
Accessible surface: 584.824	Positive charged surface: 356.349	Negative charged surface: 228.475	Volume: 301.75
Hydrophobic surface: 515.08	Hydrophilic surface: 69.744

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.