MMsINC Database Search


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MMsINC code: MMs02668082

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1Nc1ccc(cc1)C)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2838 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.24242	SlogP: 3.00992	Reactive groups: 0

Topological Properties
Globularity: 0.0179285	Sterimol/B1: 2.48869	Sterimol/B2: 2.71965	Sterimol/B3: 3.17766
Sterimol/B4: 5.21717	Sterimol/L: 14.8998

Surface and Volume Properties
Accessible surface: 447.502	Positive charged surface: 309.409	Negative charged surface: 138.094	Volume: 220.625
Hydrophobic surface: 360.956	Hydrophilic surface: 86.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.