MMsINC Database Search


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MMsINC code: MMs00410962

Type: Neutral
Formula: C₁₄H₂₃N₅O₅

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCCO)C

InChI:

InChI=1/C14H23N5O5/c1-8(2)24-7-9(21)6-19-10-11(16-13(19)15-4-5-20)18(3)14(23)17-12(10)22/h8-9,20-21H,4-7H2,1-3H3,(H,15,16)(H,17,22,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.35638 kcal/mol

Physical Properties
Molecular Weight: 341.368 g/mol	logS: -1.5845	SlogP: -0.3608	Reactive groups: 0

Topological Properties
Globularity: 0.0575497	Sterimol/B1: 3.28497	Sterimol/B2: 3.669	Sterimol/B3: 4.02607
Sterimol/B4: 8.67223	Sterimol/L: 15.9248

Surface and Volume Properties
Accessible surface: 606.562	Positive charged surface: 469.386	Negative charged surface: 137.176	Volume: 313.5
Hydrophobic surface: 341.054	Hydrophilic surface: 265.508

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.