MMsINC Database Search


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MMsINC code: MMs01228524

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

[nH]1nc(cc1-n1c2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C16H12N4/c1-2-6-12(7-3-1)14-10-16(19-18-14)20-11-17-13-8-4-5-9-15(13)20/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5456 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -4.66493	SlogP: 3.4156	Reactive groups: 0

Topological Properties
Globularity: 0.0245064	Sterimol/B1: 2.36836	Sterimol/B2: 3.34722	Sterimol/B3: 4.00917
Sterimol/B4: 4.04748	Sterimol/L: 16.4693

Surface and Volume Properties
Accessible surface: 491.733	Positive charged surface: 266.137	Negative charged surface: 225.597	Volume: 257.125
Hydrophobic surface: 407.257	Hydrophilic surface: 84.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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.