MMsINC Database Search


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MMsINC code: MMs01983107

Type: Neutral
Formula: C₁₆H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(O)C\N=C\1/N(CCC/1)C)C

InChI:

InChI=1/C16H24N6O3/c1-19-7-4-5-12(19)17-9-11(23)6-8-22-10-18-14-13(22)15(24)21(3)16(25)20(14)2/h10-11,23H,4-9H2,1-3H3/b17-12-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9527 kcal/mol

Physical Properties
Molecular Weight: 348.407 g/mol	logS: -1.08144	SlogP: 0.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0784468	Sterimol/B1: 2.93909	Sterimol/B2: 4.15936	Sterimol/B3: 5.41499
Sterimol/B4: 5.9587	Sterimol/L: 18.3781

Surface and Volume Properties
Accessible surface: 618.634	Positive charged surface: 517.93	Negative charged surface: 100.703	Volume: 331.125
Hydrophobic surface: 470.801	Hydrophilic surface: 147.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.