MMsINC Database Search


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MMsINC code: MMs00601904

Type: Neutral
Formula: C₁₅H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1C\C(=N\N)\c1ccccc1)cccc2

InChI:

InChI=1/C15H14N4/c16-19-14(11-6-2-1-3-7-11)10-15-17-12-8-4-5-9-13(12)18-15/h1-9H,10,16H2,(H,17,18)/p+1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8241 kcal/mol

Physical Properties
Molecular Weight: 251.313 g/mol	logS: -3.92698	SlogP: 1.88747	Reactive groups: 0

Topological Properties
Globularity: 0.0984319	Sterimol/B1: 2.59196	Sterimol/B2: 3.12238	Sterimol/B3: 4.59782
Sterimol/B4: 6.67194	Sterimol/L: 14.4684

Surface and Volume Properties
Accessible surface: 493.807	Positive charged surface: 314.371	Negative charged surface: 179.435	Volume: 255.375
Hydrophobic surface: 375.056	Hydrophilic surface: 118.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00601905
CHEMBRIDGE-ZINC00289804