MMsINC Database Search


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MMsINC code: MMs00630237

Type: Tautomer
Formula: C₁₄H₁₅N₄+

SMILES:

[nH+]1ccc(cc1NCn1c2c(nc1)cccc2)C

InChI:

InChI=1/C14H14N4/c1-11-6-7-15-14(8-11)17-10-18-9-16-12-4-2-3-5-13(12)18/h2-9H,10H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5867 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -2.49754	SlogP: 2.49482	Reactive groups: 0

Topological Properties
Globularity: 0.088797	Sterimol/B1: 2.38655	Sterimol/B2: 3.54601	Sterimol/B3: 4.55041
Sterimol/B4: 4.8428	Sterimol/L: 14.6983

Surface and Volume Properties
Accessible surface: 485.913	Positive charged surface: 332.03	Negative charged surface: 153.883	Volume: 244.875
Hydrophobic surface: 386.214	Hydrophilic surface: 99.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00630236
CHEMBRIDGE-ZINC00493903