MMsINC Database Search


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MMsINC code: MMs02046094

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(CCNc1ncnc2n(ncc12)-c1ccc(cc1)C)CCO

InChI:

InChI=1/C16H19N5O2/c1-12-2-4-13(5-3-12)21-16-14(10-20-21)15(18-11-19-16)17-6-8-23-9-7-22/h2-5,10-11,22H,6-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5965 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.57457	SlogP: 1.54472	Reactive groups: 0

Topological Properties
Globularity: 0.0281079	Sterimol/B1: 3.4169	Sterimol/B2: 3.46368	Sterimol/B3: 3.54684
Sterimol/B4: 5.50387	Sterimol/L: 18.6033

Surface and Volume Properties
Accessible surface: 606.191	Positive charged surface: 453.061	Negative charged surface: 146.878	Volume: 304.75
Hydrophobic surface: 467.676	Hydrophilic surface: 138.515

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.