MMsINC Database Search


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MMsINC code: MMs01883384

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(ncnc2NCC=C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4112 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.99707	SlogP: 2.709	Reactive groups: 0

Topological Properties
Globularity: 0.0158403	Sterimol/B1: 2.26805	Sterimol/B2: 3.17338	Sterimol/B3: 3.33285
Sterimol/B4: 6.4528	Sterimol/L: 14.9481

Surface and Volume Properties
Accessible surface: 456.259	Positive charged surface: 285.201	Negative charged surface: 165.86	Volume: 222.875
Hydrophobic surface: 295.263	Hydrophilic surface: 160.996

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.