MMsINC Database Search


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MMsINC code: MMs01058798

Type: Neutral
Formula: C₂₂H₁₈N₆O

SMILES:

O=C(Nc1nc2c(n1C)cccc2)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C22H18N6O/c1-26-19-12-6-5-11-18(19)24-22(26)25-20(29)17-15-23-28(16-9-3-2-4-10-16)21(17)27-13-7-8-14-27/h2-15H,1H3,(H,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.231 kcal/mol

Physical Properties
Molecular Weight: 382.427 g/mol	logS: -4.89658	SlogP: 4.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0165233	Sterimol/B1: 1.969	Sterimol/B2: 2.72061	Sterimol/B3: 3.21137
Sterimol/B4: 8.43953	Sterimol/L: 19.4479

Surface and Volume Properties
Accessible surface: 638.819	Positive charged surface: 381.604	Negative charged surface: 257.215	Volume: 363.125
Hydrophobic surface: 552.555	Hydrophilic surface: 86.264

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: 1

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Ions/Tautomers related molecules: no related molecules available.