MMsINC Database Search


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MMsINC code: MMs00325478

Type: Neutral
Formula: C₁₅H₂₅N₅O₄

SMILES:

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

InChI:

InChI=1/C15H25N5O4/c1-9(2)24-7-5-6-16-14-17-12-11(20(14)8-10(3)21)13(22)18-15(23)19(12)4/h9-10,21H,5-8H2,1-4H3,(H,16,17)(H,18,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.3008 kcal/mol

Physical Properties
Molecular Weight: 339.396 g/mol	logS: -2.31602	SlogP: 1.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0390477	Sterimol/B1: 2.06493	Sterimol/B2: 4.82724	Sterimol/B3: 5.68207
Sterimol/B4: 6.69859	Sterimol/L: 17.4506

Surface and Volume Properties
Accessible surface: 625.54	Positive charged surface: 476.054	Negative charged surface: 149.486	Volume: 322
Hydrophobic surface: 382.049	Hydrophilic surface: 243.491

Pharmacophoric Properties
Hydrogen bond donors: 3	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.