MMsINC Database Search


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MMsINC code: MMs02278793

Type: Neutral
Formula: C₁₁H₁₇N₃O₄

SMILES:

O1C(CCC1N1C=C(COC)C(=NC1=O)N)CO

InChI:

InChI=1/C11H17N3O4/c1-17-6-7-4-14(11(16)13-10(7)12)9-3-2-8(5-15)18-9/h4,8-9,15H,2-3,5-6H2,1H3,(H2,12,13,16)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2578 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -1.03326	SlogP: -0.1931	Reactive groups: 0

Topological Properties
Globularity: 0.0911579	Sterimol/B1: 2.57078	Sterimol/B2: 3.67114	Sterimol/B3: 4.06055
Sterimol/B4: 7.0666	Sterimol/L: 14.0317

Surface and Volume Properties
Accessible surface: 477.58	Positive charged surface: 372.967	Negative charged surface: 104.613	Volume: 234.25
Hydrophobic surface: 297.175	Hydrophilic surface: 180.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.