MMsINC Database Search


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MMsINC code: MMs02610227

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1C)Nc1ccncc1)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C21H17N5/c1-15-24-20(12-21(25-15)26-19-7-9-22-10-8-19)18-11-17(13-23-14-18)16-5-3-2-4-6-16/h2-14H,1H3,(H,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.169 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.51689	SlogP: 4.65262	Reactive groups: 0

Topological Properties
Globularity: 0.0092768	Sterimol/B1: 1.969	Sterimol/B2: 2.53684	Sterimol/B3: 3.1369
Sterimol/B4: 7.86856	Sterimol/L: 19.3237

Surface and Volume Properties
Accessible surface: 604.652	Positive charged surface: 386.939	Negative charged surface: 202.365	Volume: 332.5
Hydrophobic surface: 523.183	Hydrophilic surface: 81.469

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.