MMsINC Database Search


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MMsINC code: MMs02312643

Type: Neutral
Formula: C₁₂H₁₄N₆+2

SMILES:

[NH2+]=C(Nc1ncccc1)C(=[NH2+])Nc1ncccc1

InChI:

InChI=1/C12H12N6/c13-11(17-9-5-1-3-7-15-9)12(14)18-10-6-2-4-8-16-10/h1-8H,(H2,13,15,17)(H2,14,16,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8814 kcal/mol

Physical Properties
Molecular Weight: 242.286 g/mol	logS: -2.04238	SlogP: -1.6842	Reactive groups: 0

Topological Properties
Globularity: 0.0381718	Sterimol/B1: 2.37197	Sterimol/B2: 3.2776	Sterimol/B3: 3.41801
Sterimol/B4: 3.84239	Sterimol/L: 16.3192

Surface and Volume Properties
Accessible surface: 477.987	Positive charged surface: 342.154	Negative charged surface: 135.833	Volume: 232.375
Hydrophobic surface: 329.06	Hydrophilic surface: 148.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs02312644
NCID-ZINC01677666