MMsINC Database Search


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MMsINC code: MMs03284821

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

O(C)c1cc(ccc1OC)-c1cc(nc(N)c1C#N)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N5O2/c1-27-18-8-7-12(9-19(18)28-2)13-10-17(24-20(23)14(13)11-22)21-25-15-5-3-4-6-16(15)26-21/h3-10H,1-2H3,(H2,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0588 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -6.11111	SlogP: 3.76298	Reactive groups: 0

Topological Properties
Globularity: 0.0572006	Sterimol/B1: 2.49396	Sterimol/B2: 4.48988	Sterimol/B3: 5.57346
Sterimol/B4: 7.44314	Sterimol/L: 18.71

Surface and Volume Properties
Accessible surface: 647.708	Positive charged surface: 433.053	Negative charged surface: 210.682	Volume: 347.125
Hydrophobic surface: 452.034	Hydrophilic surface: 195.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.