MMsINC Database Search


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MMsINC code: MMs01847943

Type: Neutral
Formula: C₁₅H₂₅N₅O₅

SMILES:

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

InChI:

InChI=1/C15H25N5O5/c1-9(2)25-8-10(22)7-20-11-12(17-14(20)16-5-4-6-21)19(3)15(24)18-13(11)23/h9-10,21-22H,4-8H2,1-3H3,(H,16,17)(H,18,23,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.29664 kcal/mol

Physical Properties
Molecular Weight: 355.395 g/mol	logS: -1.78627	SlogP: 0.0293	Reactive groups: 0

Topological Properties
Globularity: 0.0558344	Sterimol/B1: 3.30674	Sterimol/B2: 3.66175	Sterimol/B3: 6.25286
Sterimol/B4: 8.65532	Sterimol/L: 15.323

Surface and Volume Properties
Accessible surface: 637.544	Positive charged surface: 493.823	Negative charged surface: 143.721	Volume: 332.75
Hydrophobic surface: 370.388	Hydrophilic surface: 267.156

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.