MMsINC Database Search


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MMsINC code: MMs02655776

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1-c1ccccc1N)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8923 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.932	SlogP: 2.3943	Reactive groups: 0

Topological Properties
Globularity: 0.000725768	Sterimol/B1: 2.097	Sterimol/B2: 2.2807	Sterimol/B3: 2.97544
Sterimol/B4: 5.69065	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 436.865	Positive charged surface: 275.64	Negative charged surface: 161.225	Volume: 216.375
Hydrophobic surface: 301.495	Hydrophilic surface: 135.37

Pharmacophoric Properties
Hydrogen bond donors: 4	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.