MMsINC Database Search


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MMsINC code: MMs00834398

Type: Neutral
Formula: C₂₁H₁₅N₅

SMILES:

n1nc(-n2nnc3c2cccc3)c2c(cccc2)c1-c1ccc(cc1)C

InChI:

InChI=1/C21H15N5/c1-14-10-12-15(13-11-14)20-16-6-2-3-7-17(16)21(24-23-20)26-19-9-5-4-8-18(19)22-25-26/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.889 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -6.66745	SlogP: 4.33912	Reactive groups: 0

Topological Properties
Globularity: 0.0266716	Sterimol/B1: 2.96551	Sterimol/B2: 3.225	Sterimol/B3: 3.50316
Sterimol/B4: 7.27785	Sterimol/L: 17.5681

Surface and Volume Properties
Accessible surface: 578.838	Positive charged surface: 279.239	Negative charged surface: 287.619	Volume: 322.875
Hydrophobic surface: 489.419	Hydrophilic surface: 89.419

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.