MMsINC Database Search


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MMsINC code: MMs03805992

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1ccc(cc1)/C(=N/N=C/c1ccccc1)/N

InChI:

InChI=1/C13H12N4/c14-13(12-6-8-15-9-7-12)17-16-10-11-4-2-1-3-5-11/h1-10H,(H2,14,17)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.678 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.48077	SlogP: 1.821	Reactive groups: 0

Topological Properties
Globularity: 3.00199e-07	Sterimol/B1: 2.09989	Sterimol/B2: 2.10013	Sterimol/B3: 3.47647
Sterimol/B4: 4.59794	Sterimol/L: 15.7811

Surface and Volume Properties
Accessible surface: 463.785	Positive charged surface: 301.063	Negative charged surface: 162.722	Volume: 224.125
Hydrophobic surface: 365.618	Hydrophilic surface: 98.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.