MMsINC Database Search


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MMsINC code: MMs02750652

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1Nc1ncc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8252 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.24023	SlogP: 3.00992	Reactive groups: 0

Topological Properties
Globularity: 0.00449454	Sterimol/B1: 2.11479	Sterimol/B2: 2.50114	Sterimol/B3: 2.71272
Sterimol/B4: 5.56863	Sterimol/L: 15.046

Surface and Volume Properties
Accessible surface: 453.015	Positive charged surface: 282.279	Negative charged surface: 170.736	Volume: 218.25
Hydrophobic surface: 370.035	Hydrophilic surface: 82.98

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.