MMsINC Database Search


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MMsINC code: MMs02299855

Type: Neutral
Formula: C₁₉H₁₄N₃+

SMILES:

[n+]12c(N=C3N(C=Cc4c3cccc4)C1)c1c(cccc1)cc2

InChI:

InChI=1/C19H14N3/c1-3-7-16-14(5-1)9-11-21-13-22-12-10-15-6-2-4-8-17(15)19(22)20-18(16)21/h1-12H,13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2304 kcal/mol

Physical Properties
Molecular Weight: 284.342 g/mol	logS: -4.39358	SlogP: 3.7294	Reactive groups: 0

Topological Properties
Globularity: 0.00360517	Sterimol/B1: 2.36173	Sterimol/B2: 2.36936	Sterimol/B3: 3.25292
Sterimol/B4: 6.70564	Sterimol/L: 14.5598

Surface and Volume Properties
Accessible surface: 504.737	Positive charged surface: 292.873	Negative charged surface: 200.793	Volume: 280.75
Hydrophobic surface: 461.109	Hydrophilic surface: 43.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.