MMsINC Database Search


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MMsINC code: MMs01830583

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc2c(cc1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H17N5/c1-15-6-10-19(11-7-15)27-22-20(13-25-27)21(23-14-24-22)26-18-9-8-16-4-2-3-5-17(16)12-18/h2-14H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.981 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -7.33621	SlogP: 5.02072	Reactive groups: 0

Topological Properties
Globularity: 0.0222891	Sterimol/B1: 3.00842	Sterimol/B2: 3.23252	Sterimol/B3: 3.58561
Sterimol/B4: 6.07673	Sterimol/L: 19.9424

Surface and Volume Properties
Accessible surface: 619.934	Positive charged surface: 373.55	Negative charged surface: 230.595	Volume: 342.375
Hydrophobic surface: 546.244	Hydrophilic surface: 73.69

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.