MMsINC Database Search


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MMsINC code: MMs01758015

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H17N5/c1-2-7-16(8-3-1)14-27-22-19(13-25-27)21(23-15-24-22)26-20-12-6-10-17-9-4-5-11-18(17)20/h1-13,15H,14H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.649 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -6.80633	SlogP: 5.0378	Reactive groups: 0

Topological Properties
Globularity: 0.0705635	Sterimol/B1: 2.42256	Sterimol/B2: 4.25384	Sterimol/B3: 5.80268
Sterimol/B4: 5.89552	Sterimol/L: 17.1499

Surface and Volume Properties
Accessible surface: 611.837	Positive charged surface: 374.889	Negative charged surface: 220.157	Volume: 341.5
Hydrophobic surface: 538.407	Hydrophilic surface: 73.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.