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MMsINC code: MMs02368171

Type: Tautomer
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1ccc(cc1NC(C#N)c1ccccc1)C

InChI:

InChI=1/C14H13N3/c1-11-7-8-16-14(9-11)17-13(10-15)12-5-3-2-4-6-12/h2-9,13H,1H3,(H,16,17)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7714 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -2.82926	SlogP: 2.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0954655	Sterimol/B1: 2.38179	Sterimol/B2: 3.71515	Sterimol/B3: 4.94788
Sterimol/B4: 6.03759	Sterimol/L: 14.3568

Surface and Volume Properties
Accessible surface: 469.581	Positive charged surface: 286.125	Negative charged surface: 183.456	Volume: 237.125
Hydrophobic surface: 345.388	Hydrophilic surface: 124.193

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02368170
NCID-ZINC01762705