MMsINC Database Search


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MMsINC code: MMs00281861

Type: Neutral
Formula: C₁₆H₂₁N₅O

SMILES:

O(CCC)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C16H21N5O/c1-4-9-22-14-7-5-13(6-8-14)20-15(17)21-16-18-11(2)10-12(3)19-16/h5-8,10H,4,9H2,1-3H3,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9017 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -4.16355	SlogP: 3.34101	Reactive groups: 0

Topological Properties
Globularity: 0.0185757	Sterimol/B1: 2.55101	Sterimol/B2: 3.88431	Sterimol/B3: 4.21683
Sterimol/B4: 4.64107	Sterimol/L: 20.2402

Surface and Volume Properties
Accessible surface: 603.524	Positive charged surface: 422.26	Negative charged surface: 181.264	Volume: 300
Hydrophobic surface: 476.385	Hydrophilic surface: 127.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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.