MMsINC Database Search


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MMsINC code: MMs01058386

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n4CCCCc4nc23)cc1

InChI:

InChI=1/C17H19N5O/c1-2-23-13-8-6-12(7-9-13)20-16-15-17(19-11-18-16)22-10-4-3-5-14(22)21-15/h6-9,11H,2-5,10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0491 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.09435	SlogP: 3.57127	Reactive groups: 0

Topological Properties
Globularity: 0.0177707	Sterimol/B1: 2.94137	Sterimol/B2: 3.06081	Sterimol/B3: 4.01023
Sterimol/B4: 4.94091	Sterimol/L: 19.2173

Surface and Volume Properties
Accessible surface: 574.782	Positive charged surface: 438.601	Negative charged surface: 136.181	Volume: 301.25
Hydrophobic surface: 449.676	Hydrophilic surface: 125.106

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.