MMsINC Database Search


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MMsINC code: MMs01661343

Type: Neutral
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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8085 kcal/mol

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

Topological Properties
Globularity: 0.066096	Sterimol/B1: 2.59599	Sterimol/B2: 3.53329	Sterimol/B3: 3.95447
Sterimol/B4: 6.09882	Sterimol/L: 16.2477

Surface and Volume Properties
Accessible surface: 483.906	Positive charged surface: 231.621	Negative charged surface: 252.286	Volume: 248.5
Hydrophobic surface: 169.06	Hydrophilic surface: 314.846

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

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Ions/Tautomers related molecules

MMs01661344
ENAMINE-ZINC06315562