MMsINC Database Search


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MMsINC code: MMs01670692

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(N(C)C)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C22H19N5O/c1-27(2)22(28)15-9-11-17(12-10-15)24-21-18-7-3-4-8-19(18)25-20(26-21)16-6-5-13-23-14-16/h3-14H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.527 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.53366	SlogP: 4.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0449769	Sterimol/B1: 3.61455	Sterimol/B2: 3.72458	Sterimol/B3: 5.82415
Sterimol/B4: 7.27249	Sterimol/L: 17.1396

Surface and Volume Properties
Accessible surface: 626.827	Positive charged surface: 417.811	Negative charged surface: 198.733	Volume: 358.125
Hydrophobic surface: 531.196	Hydrophilic surface: 95.631

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.