MMsINC Database Search


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MMsINC code: MMs02664886

Type: Neutral
Formula: C₁₄H₂₃N₅O₄

SMILES:

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

InChI:

InChI=1/C14H23N5O4/c1-8(2)23-7-9(20)6-19-10-11(15-13(19)17(3)4)18(5)14(22)16-12(10)21/h8-9,20H,6-7H2,1-5H3,(H,16,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5169 kcal/mol

Physical Properties
Molecular Weight: 325.369 g/mol	logS: -1.91799	SlogP: 0.301	Reactive groups: 0

Topological Properties
Globularity: 0.0731871	Sterimol/B1: 2.58039	Sterimol/B2: 3.83867	Sterimol/B3: 4.42246
Sterimol/B4: 7.48668	Sterimol/L: 15.689

Surface and Volume Properties
Accessible surface: 578.174	Positive charged surface: 459.317	Negative charged surface: 118.857	Volume: 305.625
Hydrophobic surface: 381.617	Hydrophilic surface: 196.557

Pharmacophoric Properties
Hydrogen bond donors: 2	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.