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MMsINC code: MMs01964434

Type: Neutral
Formula: C₁₄H₁₁N₆+

SMILES:

[nH+]1ccn(c1)-c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C14H10N6/c1-2-4-11(5-3-1)20-14-12(8-18-20)13(16-9-17-14)19-7-6-15-10-19/h1-10H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5666 kcal/mol

Physical Properties
Molecular Weight: 263.284 g/mol	logS: -3.66179	SlogP: 1.4203	Reactive groups: 0

Topological Properties
Globularity: 1.48486e-05	Sterimol/B1: 2.10267	Sterimol/B2: 2.11606	Sterimol/B3: 3.87764
Sterimol/B4: 5.09967	Sterimol/L: 16.33

Surface and Volume Properties
Accessible surface: 472.559	Positive charged surface: 347.002	Negative charged surface: 120.221	Volume: 250.625
Hydrophobic surface: 304.774	Hydrophilic surface: 167.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01964435
IBS-ZINC06665504