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MMsINC code: MMs01964419

Type: Neutral
Formula: C₁₆H₁₅N₆+

SMILES:

[nH+]1ccn(c1C)-c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C16H14N6/c1-12-17-7-8-21(12)15-14-9-20-22(16(14)19-11-18-15)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3391 kcal/mol

Physical Properties
Molecular Weight: 291.338 g/mol	logS: -3.59812	SlogP: 2.05422	Reactive groups: 0

Topological Properties
Globularity: 0.102177	Sterimol/B1: 3.04164	Sterimol/B2: 3.9993	Sterimol/B3: 4.15928
Sterimol/B4: 5.91814	Sterimol/L: 14.5672

Surface and Volume Properties
Accessible surface: 529.452	Positive charged surface: 393.196	Negative charged surface: 131.164	Volume: 283.75
Hydrophobic surface: 378.622	Hydrophilic surface: 150.83

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01964420
IBS-ZINC06665484