MMsINC Database Search


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MMsINC code: MMs01919496

Type: Neutral
Formula: C₁₅H₂₀N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)NCc1ccccc1

InChI:

InChI=1/C15H20N6O2/c1-3-10(2)18-15-19-13(16)12(21(22)23)14(20-15)17-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H4,16,17,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3372 kcal/mol

Physical Properties
Molecular Weight: 316.365 g/mol	logS: -4.24012	SlogP: 3.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0863155	Sterimol/B1: 2.16776	Sterimol/B2: 2.38456	Sterimol/B3: 5.40565
Sterimol/B4: 7.9297	Sterimol/L: 16.5074

Surface and Volume Properties
Accessible surface: 596.453	Positive charged surface: 370.582	Negative charged surface: 225.871	Volume: 301.875
Hydrophobic surface: 366.175	Hydrophilic surface: 230.278

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.