MMsINC Database Search


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MMsINC code: MMs03204393

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1c2c3nc(n(c3ccc2nc(c1-c1ccccc1)-c1ccccc1)C)N

InChI:

InChI=1/C22H17N5/c1-27-17-13-12-16-20(21(17)26-22(27)23)25-19(15-10-6-3-7-11-15)18(24-16)14-8-4-2-5-9-14/h2-13H,1H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.617 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -6.11077	SlogP: 4.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0322447	Sterimol/B1: 3.08106	Sterimol/B2: 3.22389	Sterimol/B3: 4.55762
Sterimol/B4: 6.60608	Sterimol/L: 16.2687

Surface and Volume Properties
Accessible surface: 600.938	Positive charged surface: 381.653	Negative charged surface: 214.196	Volume: 340.875
Hydrophobic surface: 463.308	Hydrophilic surface: 137.63

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.