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MMsINC code: MMs02211797

Type: Neutral
Formula: C₁₂H₁₃N₄+

SMILES:

[nH+]1cc(\N=C\c2ccccc2)c(N)cc1N

InChI:

InChI=1/C12H12N4/c13-10-6-12(14)16-8-11(10)15-7-9-4-2-1-3-5-9/h1-8H,(H4,13,14,16)/p+1/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1562 kcal/mol

Physical Properties
Molecular Weight: 213.264 g/mol	logS: -1.78011	SlogP: 1.4157	Reactive groups: 0

Topological Properties
Globularity: 0.0757003	Sterimol/B1: 3.60056	Sterimol/B2: 3.71727	Sterimol/B3: 3.83093
Sterimol/B4: 4.54937	Sterimol/L: 15.0038

Surface and Volume Properties
Accessible surface: 450.618	Positive charged surface: 319.317	Negative charged surface: 131.302	Volume: 216.25
Hydrophobic surface: 268.539	Hydrophilic surface: 182.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02211798
NANOSIN-ZINC04750700