MMsINC Database Search


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MMsINC code: MMs02667480

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1c2n(nc(N)c2ccc1C)-c1ccccc1

InChI:

InChI=1/C13H12N4/c1-9-7-8-11-12(14)16-17(13(11)15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1595 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.70992	SlogP: 2.31112	Reactive groups: 0

Topological Properties
Globularity: 0.0360646	Sterimol/B1: 2.0388	Sterimol/B2: 2.5399	Sterimol/B3: 3.06426
Sterimol/B4: 8.81371	Sterimol/L: 12.5654

Surface and Volume Properties
Accessible surface: 444.831	Positive charged surface: 263.481	Negative charged surface: 176.056	Volume: 222
Hydrophobic surface: 353.376	Hydrophilic surface: 91.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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.