MMsINC Database Search


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MMsINC code: MMs00615712

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1n(c(N)c(c1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3/c22-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23-24(21)18-14-8-3-9-15-18/h1-15H,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.056 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -6.39249	SlogP: 4.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0728583	Sterimol/B1: 2.17236	Sterimol/B2: 3.39501	Sterimol/B3: 3.46105
Sterimol/B4: 9.29491	Sterimol/L: 14.6803

Surface and Volume Properties
Accessible surface: 564.699	Positive charged surface: 310.993	Negative charged surface: 253.706	Volume: 313.375
Hydrophobic surface: 515.407	Hydrophilic surface: 49.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.