MMsINC Database Search


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MMsINC code: MMs00017024

Type: Neutral
Formula: C₁₆H₁₂N₃O+

SMILES:

[o+]1c2cc(N)c3c(c2nc2c1cc(N)cc2)cccc3

InChI:

InChI=1/C16H12N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8H,17-18H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2379 kcal/mol

Physical Properties
Molecular Weight: 262.292 g/mol	logS: -4.95024	SlogP: 3.5797	Reactive groups: 0

Topological Properties
Globularity: 8.87498e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10028	Sterimol/B3: 3.52805
Sterimol/B4: 6.2958	Sterimol/L: 14.8367

Surface and Volume Properties
Accessible surface: 467.323	Positive charged surface: 281.999	Negative charged surface: 174.253	Volume: 246
Hydrophobic surface: 312.222	Hydrophilic surface: 155.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.