MMsINC Database Search


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MMsINC code: MMs00403869

Type: Neutral
Formula: C₁₅H₂₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NC1CCCCC1)C

InChI:

InChI=1/C15H23N5O3/c1-9(21)8-20-11-12(19(2)15(23)18-13(11)22)17-14(20)16-10-6-4-3-5-7-10/h9-10,21H,3-8H2,1-2H3,(H,16,17)(H,18,22,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.2595 kcal/mol

Physical Properties
Molecular Weight: 321.381 g/mol	logS: -2.78833	SlogP: 1.5745	Reactive groups: 0

Topological Properties
Globularity: 0.0783117	Sterimol/B1: 2.05932	Sterimol/B2: 3.10782	Sterimol/B3: 3.49378
Sterimol/B4: 10.5026	Sterimol/L: 14.1398

Surface and Volume Properties
Accessible surface: 558.889	Positive charged surface: 422.881	Negative charged surface: 136.007	Volume: 302
Hydrophobic surface: 371.427	Hydrophilic surface: 187.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.