MMsINC Database Search


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MMsINC code: MMs03542169

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1ccc2NCC(=Nc2c1N)c1ccccc1

InChI:

InChI=1/C13H12N4/c14-13-12-10(6-7-15-13)16-8-11(17-12)9-4-2-1-3-5-9/h1-7,16H,8H2,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0872 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.32772	SlogP: 2.2101	Reactive groups: 0

Topological Properties
Globularity: 0.0131928	Sterimol/B1: 2.24675	Sterimol/B2: 2.94016	Sterimol/B3: 4.30389
Sterimol/B4: 4.55834	Sterimol/L: 14.1483

Surface and Volume Properties
Accessible surface: 434.123	Positive charged surface: 294.059	Negative charged surface: 140.064	Volume: 218.375
Hydrophobic surface: 307.309	Hydrophilic surface: 126.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.