MMsINC Database Search


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MMsINC code: MMs02613713

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H15N3/c1-14-6-8-16(9-7-14)22-13-15(12-21-22)17-10-11-20-19-5-3-2-4-18(17)19/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7494 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.02763	SlogP: 4.39592	Reactive groups: 0

Topological Properties
Globularity: 0.0381387	Sterimol/B1: 2.41741	Sterimol/B2: 4.05542	Sterimol/B3: 4.67104
Sterimol/B4: 5.11631	Sterimol/L: 16.9778

Surface and Volume Properties
Accessible surface: 535.318	Positive charged surface: 306.511	Negative charged surface: 224.192	Volume: 287
Hydrophobic surface: 488.367	Hydrophilic surface: 46.951

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.