MMsINC Database Search


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MMsINC code: MMs02694878

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

[nH]1nc(nc1-c1ccccc1C)-c1cccnc1

InChI:

InChI=1/C14H12N4/c1-10-5-2-3-7-12(10)14-16-13(17-18-14)11-6-4-8-15-9-11/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9057 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -4.57048	SlogP: 2.84212	Reactive groups: 0

Topological Properties
Globularity: 0.0050606	Sterimol/B1: 2.09685	Sterimol/B2: 2.38855	Sterimol/B3: 2.48544
Sterimol/B4: 6.1918	Sterimol/L: 15.1057

Surface and Volume Properties
Accessible surface: 451.04	Positive charged surface: 290.077	Negative charged surface: 160.964	Volume: 232.25
Hydrophobic surface: 375.902	Hydrophilic surface: 75.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.