MMsINC Database Search


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MMsINC code: MMs00076067

Type: Neutral
Formula: C₁₃H₁₃N₆+

SMILES:

[NH3+]CCn1c2nc3c(nc2c(C#N)c1N)cccc3

InChI:

InChI=1/C13H12N6/c14-5-6-19-12(16)8(7-15)11-13(19)18-10-4-2-1-3-9(10)17-11/h1-4H,5-6,14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8619 kcal/mol

Physical Properties
Molecular Weight: 253.289 g/mol	logS: -2.59645	SlogP: 0.546684	Reactive groups: 0

Topological Properties
Globularity: 0.0366125	Sterimol/B1: 2.67164	Sterimol/B2: 2.99382	Sterimol/B3: 4.11817
Sterimol/B4: 7.4013	Sterimol/L: 12.9786

Surface and Volume Properties
Accessible surface: 479.096	Positive charged surface: 322.918	Negative charged surface: 156.178	Volume: 241.75
Hydrophobic surface: 237.668	Hydrophilic surface: 241.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00076068
ASINEX-ZINC00107333