MMsINC Database Search


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MMsINC code: MMs03622467

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

[nH]1cnc-2ncnc-2c1\C=C\c1ccccc1

InChI:

InChI=1/C13H10N4/c1-2-4-10(5-3-1)6-7-11-12-13(16-8-14-11)17-9-15-12/h1-9H,(H,14,15,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4075 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -3.87214	SlogP: 2.4749	Reactive groups: 0

Topological Properties
Globularity: 4.25123e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09988	Sterimol/B3: 4.05715
Sterimol/B4: 5.28882	Sterimol/L: 14.0302

Surface and Volume Properties
Accessible surface: 441.556	Positive charged surface: 255.342	Negative charged surface: 186.214	Volume: 215.875
Hydrophobic surface: 339.461	Hydrophilic surface: 102.095

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.