MMsINC Database Search


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MMsINC code: MMs00643733

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc(-n2nc(cc2C)C)c1)-c1ccccc1

InChI:

InChI=1/C22H17N5O/c1-15-12-16(2)27(26-15)20-13-21(28-19-10-8-17(14-23)9-11-19)25-22(24-20)18-6-4-3-5-7-18/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1615 kcal/mol

Physical Properties
Molecular Weight: 367.412 g/mol	logS: -6.51025	SlogP: 4.61012	Reactive groups: 0

Topological Properties
Globularity: 0.0451893	Sterimol/B1: 2.50868	Sterimol/B2: 2.8461	Sterimol/B3: 4.249
Sterimol/B4: 9.55996	Sterimol/L: 18.4146

Surface and Volume Properties
Accessible surface: 654.238	Positive charged surface: 357.475	Negative charged surface: 290.989	Volume: 357
Hydrophobic surface: 527.454	Hydrophilic surface: 126.784

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.