MMsINC Database Search


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MMsINC code: MMs02520470

Type: Neutral
Formula: C₁₄H₁₃N₄+

SMILES:

[nH+]1c2n(c3c1ncnc3-c1ccccc1)CCC2

InChI:

InChI=1/C14H12N4/c1-2-5-10(6-3-1)12-13-14(16-9-15-12)17-11-7-4-8-18(11)13/h1-3,5-6,9H,4,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7704 kcal/mol

Physical Properties
Molecular Weight: 237.286 g/mol	logS: -3.9542	SlogP: 2.12497	Reactive groups: 0

Topological Properties
Globularity: 0.0984602	Sterimol/B1: 3.18978	Sterimol/B2: 3.30598	Sterimol/B3: 3.50517
Sterimol/B4: 7.37574	Sterimol/L: 12.1274

Surface and Volume Properties
Accessible surface: 442.262	Positive charged surface: 316.704	Negative charged surface: 123.901	Volume: 233
Hydrophobic surface: 318.013	Hydrophilic surface: 124.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02520471
NIH-ZINC00212608