MMsINC Database Search


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MMsINC code: MMs02283526

Type: Neutral
Formula: C₁₁H₉N₄+

SMILES:

[nH+]1c2ncncc2[nH]c1-c1ccccc1

InChI:

InChI=1/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8762 kcal/mol

Physical Properties
Molecular Weight: 197.221 g/mol	logS: -4.13321	SlogP: 1.439	Reactive groups: 0

Topological Properties
Globularity: 0.0166259	Sterimol/B1: 2.42982	Sterimol/B2: 2.46886	Sterimol/B3: 3.55451
Sterimol/B4: 3.8029	Sterimol/L: 13.5676

Surface and Volume Properties
Accessible surface: 390.93	Positive charged surface: 267.275	Negative charged surface: 123.655	Volume: 189.25
Hydrophobic surface: 228.947	Hydrophilic surface: 161.983

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

MMs02283527
NCID-ZINC01641535