MMsINC Database Search


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MMsINC code: MMs03800653

Type: Neutral
Formula: C₂₃H₁₇N₅

SMILES:

n1nn(c2c1cccc2)C(C(=N)c1ccccc1)C#CC(=N)c1ccccc1

InChI:

InChI=1/C23H17N5/c24-19(17-9-3-1-4-10-17)15-16-22(23(25)18-11-5-2-6-12-18)28-21-14-8-7-13-20(21)26-27-28/h1-14,22,24-25H/b24-19-,25-23+/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.542 kcal/mol

Physical Properties
Molecular Weight: 363.424 g/mol	logS: -6.57893	SlogP: 4.20745	Reactive groups: 1

Topological Properties
Globularity: 0.0772238	Sterimol/B1: 3.12584	Sterimol/B2: 4.9809	Sterimol/B3: 5.68054
Sterimol/B4: 6.38585	Sterimol/L: 16.1576

Surface and Volume Properties
Accessible surface: 638.184	Positive charged surface: 303.326	Negative charged surface: 334.858	Volume: 362.375
Hydrophobic surface: 491.447	Hydrophilic surface: 146.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.