MMsINC Database Search


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MMsINC code: MMs01661350

Type: Tautomer
Formula: C₁₄H₁₀N₅+

SMILES:

[NH2+]=C(C(Cc1ccc(cc1)C#N)C#N)C(C#N)C#N

InChI:

InChI=1/C14H9N5/c15-6-11-3-1-10(2-4-11)5-12(7-16)14(19)13(8-17)9-18/h1-4,12-13,19H,5H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8089 kcal/mol

Physical Properties
Molecular Weight: 248.269 g/mol	logS: -2.92363	SlogP: 0.104006	Reactive groups: 1

Topological Properties
Globularity: 0.0661065	Sterimol/B1: 2.63377	Sterimol/B2: 3.72161	Sterimol/B3: 3.9154
Sterimol/B4: 5.91378	Sterimol/L: 16.2466

Surface and Volume Properties
Accessible surface: 483.521	Positive charged surface: 231.59	Negative charged surface: 251.93	Volume: 248.5
Hydrophobic surface: 168.317	Hydrophilic surface: 315.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01661349
ENAMINE-ZINC06315566