MMsINC Database Search


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MMsINC code: MMs02269510

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)CCc1ccccc1

InChI:

InChI=1/C17H21N5O2/c23-10-8-21(9-11-24)16-15-17(19-12-18-16)22(13-20-15)7-6-14-4-2-1-3-5-14/h1-5,12-13,23-24H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.1 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.02891	SlogP: 1.12637	Reactive groups: 0

Topological Properties
Globularity: 0.0641769	Sterimol/B1: 4.29869	Sterimol/B2: 4.37211	Sterimol/B3: 4.53997
Sterimol/B4: 4.6745	Sterimol/L: 18.0235

Surface and Volume Properties
Accessible surface: 590.69	Positive charged surface: 451.918	Negative charged surface: 138.772	Volume: 318
Hydrophobic surface: 432.887	Hydrophilic surface: 157.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.