MMsINC Database Search


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MMsINC code: MMs00634066

Type: Neutral
Formula: C₁₅H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N1CC(CC(C1)C)C)C

InChI:

InChI=1/C15H23N5O2/c1-9-6-10(2)8-20(7-9)14-16-12-11(17(14)3)13(21)19(5)15(22)18(12)4/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4308 kcal/mol

Physical Properties
Molecular Weight: 305.382 g/mol	logS: -2.37517	SlogP: 1.9034	Reactive groups: 0

Topological Properties
Globularity: 0.117896	Sterimol/B1: 2.42721	Sterimol/B2: 3.96182	Sterimol/B3: 5.61395
Sterimol/B4: 6.07691	Sterimol/L: 14.6905

Surface and Volume Properties
Accessible surface: 534.266	Positive charged surface: 441.312	Negative charged surface: 92.9542	Volume: 294.875
Hydrophobic surface: 406.357	Hydrophilic surface: 127.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.