MMsINC Database Search


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MMsINC code: MMs02403158

Type: Neutral
Formula: C₁₂H₁₁N₄+

SMILES:

[nH+]1c2ncnc(c2[nH]c1)Cc1ccccc1

InChI:

InChI=1/C12H10N4/c1-2-4-9(5-3-1)6-10-11-12(15-7-13-10)16-8-14-11/h1-5,7-8H,6H2,(H,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4727 kcal/mol

Physical Properties
Molecular Weight: 211.248 g/mol	logS: -3.4034	SlogP: 1.36277	Reactive groups: 0

Topological Properties
Globularity: 0.16783	Sterimol/B1: 3.49455	Sterimol/B2: 4.31094	Sterimol/B3: 4.46017
Sterimol/B4: 4.75551	Sterimol/L: 11.6676

Surface and Volume Properties
Accessible surface: 413.579	Positive charged surface: 302.637	Negative charged surface: 110.941	Volume: 206.25
Hydrophobic surface: 258.913	Hydrophilic surface: 154.666

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

MMs02403159
NCID-ZINC04772484