MMsINC Database Search


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MMsINC code: MMs01681119

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

Oc1ccc(cc1C(=O)c1cnc(nc1)Nc1nc(c2c(n1)cccc2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2253 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -6.35925	SlogP: 3.71684	Reactive groups: 0

Topological Properties
Globularity: 0.0617436	Sterimol/B1: 2.23422	Sterimol/B2: 3.62793	Sterimol/B3: 6.00501
Sterimol/B4: 7.85239	Sterimol/L: 16.5915

Surface and Volume Properties
Accessible surface: 630.443	Positive charged surface: 393.432	Negative charged surface: 232.004	Volume: 346.125
Hydrophobic surface: 468.532	Hydrophilic surface: 161.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.