MMsINC Database Search


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MMsINC code: MMs01058385

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O1CCOc2c1cc(Nc1ncnc3n4CCCCc4nc13)cc2

InChI:

InChI=1/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(18-10-19-17(15)22)20-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,1-3,6-8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8233 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.96636	SlogP: 2.94377	Reactive groups: 0

Topological Properties
Globularity: 0.024239	Sterimol/B1: 2.391	Sterimol/B2: 2.3949	Sterimol/B3: 3.70308
Sterimol/B4: 6.64697	Sterimol/L: 17.7685

Surface and Volume Properties
Accessible surface: 558.871	Positive charged surface: 444.494	Negative charged surface: 114.376	Volume: 295
Hydrophobic surface: 446.882	Hydrophilic surface: 111.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.