MMsINC Database Search


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MMsINC code: MMs01907534

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(CC=C)c1c(cccc1OC)\C=N/NC(=O)N

InChI:

InChI=1/C12H15N3O3/c1-3-7-18-11-9(8-14-15-12(13)16)5-4-6-10(11)17-2/h3-6,8H,1,7H2,2H3,(H3,13,15,16)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0871 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.31445	SlogP: 1.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0370799	Sterimol/B1: 2.18165	Sterimol/B2: 2.30411	Sterimol/B3: 3.04687
Sterimol/B4: 8.18388	Sterimol/L: 13.717

Surface and Volume Properties
Accessible surface: 492.554	Positive charged surface: 328.674	Negative charged surface: 163.88	Volume: 239.125
Hydrophobic surface: 265.908	Hydrophilic surface: 226.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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.