MMsINC Database Search


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MMsINC code: MMs02519805

Type: Neutral
Formula: C₁₇H₁₂N₃+

SMILES:

[n+]1(n-2c(c3c1cccc3)/C(/c1c-2cccc1)=C\C#N)C

InChI:

InChI=1/C17H12N3/c1-19-15-8-4-3-7-14(15)17-13(10-11-18)12-6-2-5-9-16(12)20(17)19/h2-10H,1H3/q+1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.393 kcal/mol

Physical Properties
Molecular Weight: 258.304 g/mol	logS: -4.39675	SlogP: 2.90017	Reactive groups: 0

Topological Properties
Globularity: 0.00583855	Sterimol/B1: 1.969	Sterimol/B2: 2.10905	Sterimol/B3: 2.51323
Sterimol/B4: 9.04975	Sterimol/L: 13.6824

Surface and Volume Properties
Accessible surface: 466.29	Positive charged surface: 254.469	Negative charged surface: 206.261	Volume: 256.75
Hydrophobic surface: 373.322	Hydrophilic surface: 92.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.