MMsINC Database Search


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MMsINC code: MMs00855178

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CC)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C21H18N4O/c1-2-26-17-11-9-16(10-12-17)23-21-18-7-3-4-8-19(18)24-20(25-21)15-6-5-13-22-14-15/h3-14H,2H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5791 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.87111	SlogP: 4.8341	Reactive groups: 0

Topological Properties
Globularity: 0.0195204	Sterimol/B1: 2.79194	Sterimol/B2: 3.13655	Sterimol/B3: 6.48033
Sterimol/B4: 7.28855	Sterimol/L: 17.1918

Surface and Volume Properties
Accessible surface: 615.921	Positive charged surface: 388.381	Negative charged surface: 215.93	Volume: 334.875
Hydrophobic surface: 523.708	Hydrophilic surface: 92.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.