MMsINC Database Search


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MMsINC code: MMs00325525

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O1CCN(CC1)C(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

InChI=1/C13H17N3O4/c1-18-11-4-2-10(3-5-11)12(14)15-20-13(17)16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4538 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.23742	SlogP: 0.7843	Reactive groups: 0

Topological Properties
Globularity: 0.0194908	Sterimol/B1: 2.50903	Sterimol/B2: 2.92508	Sterimol/B3: 3.15885
Sterimol/B4: 5.91105	Sterimol/L: 17.0095

Surface and Volume Properties
Accessible surface: 518.979	Positive charged surface: 391.856	Negative charged surface: 127.123	Volume: 258.5
Hydrophobic surface: 395.828	Hydrophilic surface: 123.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.