MMsINC Database Search


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MMsINC code: MMs03085142

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=NN(C)c1ccc(cc1)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.021 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.07741	SlogP: 4.5228	Reactive groups: 0

Topological Properties
Globularity: 0.00236931	Sterimol/B1: 2.10209	Sterimol/B2: 2.51214	Sterimol/B3: 3.35862
Sterimol/B4: 6.64809	Sterimol/L: 17.618

Surface and Volume Properties
Accessible surface: 533.218	Positive charged surface: 285.363	Negative charged surface: 242.545	Volume: 284.75
Hydrophobic surface: 511.209	Hydrophilic surface: 22.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.