MMsINC Database Search


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MMsINC code: MMs00073064

Type: Neutral
Formula: C₁₄H₁₂N₅+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1-c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H11N5/c15-9-2-4-11-13(6-9)19-14(18-11)8-1-3-10-12(5-8)17-7-16-10/h1-7H,15H2,(H,16,17)(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6496 kcal/mol

Physical Properties
Molecular Weight: 250.285 g/mol	logS: -4.60643	SlogP: 2.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0139159	Sterimol/B1: 2.15894	Sterimol/B2: 2.52969	Sterimol/B3: 3.08606
Sterimol/B4: 5.34919	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 472.848	Positive charged surface: 327.41	Negative charged surface: 145.437	Volume: 237.75
Hydrophobic surface: 290.152	Hydrophilic surface: 182.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00073066
ASINEX-ZINC00089316