MMsINC Database Search


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MMsINC code: MMs00114649

Type: Neutral
Formula: C₁₂H₁₃N₆+

SMILES:

[nH+]1c2c(n(CC)c1\C=N/n1cnnc1)cccc2

InChI:

InChI=1/C12H12N6/c1-2-18-11-6-4-3-5-10(11)16-12(18)7-15-17-8-13-14-9-17/h3-9H,2H2,1H3/p+1/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9376 kcal/mol

Physical Properties
Molecular Weight: 241.278 g/mol	logS: -2.33288	SlogP: 1.2154	Reactive groups: 0

Topological Properties
Globularity: 0.0913116	Sterimol/B1: 2.28284	Sterimol/B2: 2.44089	Sterimol/B3: 3.88027
Sterimol/B4: 8.38452	Sterimol/L: 12.2879

Surface and Volume Properties
Accessible surface: 452.567	Positive charged surface: 291.407	Negative charged surface: 161.16	Volume: 232.875
Hydrophobic surface: 313.431	Hydrophilic surface: 139.136

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

MMs00114650
ASINEX-ZINC00304258