MMsINC Database Search


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MMsINC code: MMs00617391

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

[nH]1c-2c(CCc3c-2n(nc3)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c1-2-6-14(7-3-1)22-19-13(12-20-22)10-11-16-15-8-4-5-9-17(15)21-18(16)19/h1-9,12,21H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1751 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.41157	SlogP: 4.11914	Reactive groups: 0

Topological Properties
Globularity: 0.0477799	Sterimol/B1: 2.85201	Sterimol/B2: 2.98685	Sterimol/B3: 3.10141
Sterimol/B4: 8.23948	Sterimol/L: 14.0104

Surface and Volume Properties
Accessible surface: 513.32	Positive charged surface: 312.303	Negative charged surface: 195.531	Volume: 281
Hydrophobic surface: 493.394	Hydrophilic surface: 19.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.