MMsINC Database Search


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MMsINC code: MMs00325475

Type: Neutral
Formula: C₁₃H₂₁N₅O₄

SMILES:

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

InChI:

InChI=1/C13H21N5O4/c1-8(19)7-18-9-10(17(2)13(21)16-11(9)20)15-12(18)14-5-4-6-22-3/h8,19H,4-7H2,1-3H3,(H,14,15)(H,16,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.3734 kcal/mol

Physical Properties
Molecular Weight: 311.342 g/mol	logS: -1.6616	SlogP: 0.2783	Reactive groups: 0

Topological Properties
Globularity: 0.0431491	Sterimol/B1: 2.04503	Sterimol/B2: 3.08164	Sterimol/B3: 3.19226
Sterimol/B4: 10.4644	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 573.068	Positive charged surface: 466.093	Negative charged surface: 106.976	Volume: 287.625
Hydrophobic surface: 357.959	Hydrophilic surface: 215.109

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.