MMsINC Database Search


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MMsINC code: MMs00814343

Type: Neutral
Formula: C₂₁H₁₆N₆

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1cc2nn(nc2cc1)-c1ccccc1

InChI:

InChI=1/C21H16N6/c1-2-6-17(7-3-1)27-25-20-11-10-16(12-21(20)26-27)24-23-14-15-13-22-19-9-5-4-8-18(15)19/h1-14,22,24H/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.336 kcal/mol

Physical Properties
Molecular Weight: 352.401 g/mol	logS: -4.78646	SlogP: 4.3478	Reactive groups: 0

Topological Properties
Globularity: 5.87256e-07	Sterimol/B1: 2.10159	Sterimol/B2: 2.10648	Sterimol/B3: 4.63164
Sterimol/B4: 4.98135	Sterimol/L: 20.6464

Surface and Volume Properties
Accessible surface: 632.91	Positive charged surface: 329.622	Negative charged surface: 297.669	Volume: 340.375
Hydrophobic surface: 492.874	Hydrophilic surface: 140.036

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.