MMsINC Database Search


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MMsINC code: MMs02182799

Type: Neutral
Formula: C₁₂H₁₁N₄+

SMILES:

[nH+]1c2ncccc2[nH]c1Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3018 kcal/mol

Physical Properties
Molecular Weight: 211.248 g/mol	logS: -2.28864	SlogP: 1.36277	Reactive groups: 0

Topological Properties
Globularity: 0.00543449	Sterimol/B1: 2.37108	Sterimol/B2: 2.39305	Sterimol/B3: 3.83963
Sterimol/B4: 4.27151	Sterimol/L: 14.2727

Surface and Volume Properties
Accessible surface: 425.185	Positive charged surface: 305.701	Negative charged surface: 119.484	Volume: 209.75
Hydrophobic surface: 337.034	Hydrophilic surface: 88.151

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

MMs02182800
MDPI-ZINC03850491