MMsINC Database Search


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MMsINC code: MMs02645162

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1ccc(NC(=O)C(C)=C)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O2/c1-10(2)17(22)18-11-7-8-15(21)12(9-11)16-19-13-5-3-4-6-14(13)20-16/h3-9,21H,1H2,2H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.206 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.84356	SlogP: 3.4501	Reactive groups: 0

Topological Properties
Globularity: 0.0146338	Sterimol/B1: 2.49326	Sterimol/B2: 3.38723	Sterimol/B3: 4.00315
Sterimol/B4: 6.70766	Sterimol/L: 16.4596

Surface and Volume Properties
Accessible surface: 540.22	Positive charged surface: 308.078	Negative charged surface: 232.142	Volume: 278
Hydrophobic surface: 401.955	Hydrophilic surface: 138.265

Pharmacophoric Properties
Hydrogen bond donors: 4	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.