MMsINC Database Search


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MMsINC code: MMs01058204

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1cc(Nc2ncnc3n4CCCCCc4nc23)ccc1

InChI:

InChI=1/C17H19N5O/c1-23-13-7-5-6-12(10-13)20-16-15-17(19-11-18-16)22-9-4-2-3-8-14(22)21-15/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.959 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.96891	SlogP: 3.57127	Reactive groups: 0

Topological Properties
Globularity: 0.0256758	Sterimol/B1: 2.59735	Sterimol/B2: 3.02236	Sterimol/B3: 3.54643
Sterimol/B4: 6.03424	Sterimol/L: 17.0885

Surface and Volume Properties
Accessible surface: 557.589	Positive charged surface: 433.78	Negative charged surface: 123.809	Volume: 298.5
Hydrophobic surface: 457.437	Hydrophilic surface: 100.152

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.