MMsINC Database Search


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MMsINC code: MMs01854368

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

n1c-2n(nc1CCc1ccccc1)C=Nc1n(ncc1-2)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N6/c1-15-7-10-17(11-8-15)27-20-18(13-23-27)21-24-19(25-26(21)14-22-20)12-9-16-5-3-2-4-6-16/h2-8,10-11,13-14H,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.085 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -5.75508	SlogP: 3.74586	Reactive groups: 0

Topological Properties
Globularity: 0.0134915	Sterimol/B1: 2.39625	Sterimol/B2: 3.36033	Sterimol/B3: 3.76023
Sterimol/B4: 5.15241	Sterimol/L: 22.0177

Surface and Volume Properties
Accessible surface: 647.275	Positive charged surface: 394.084	Negative charged surface: 253.191	Volume: 346.125
Hydrophobic surface: 563.003	Hydrophilic surface: 84.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.