MMsINC Database Search


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MMsINC code: MMs00120400

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N\NC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8343 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.13572	SlogP: 2.38964	Reactive groups: 0

Topological Properties
Globularity: 0.00397595	Sterimol/B1: 2.10466	Sterimol/B2: 2.51236	Sterimol/B3: 3.00299
Sterimol/B4: 6.23972	Sterimol/L: 17.3818

Surface and Volume Properties
Accessible surface: 545.988	Positive charged surface: 310.39	Negative charged surface: 235.598	Volume: 282.5
Hydrophobic surface: 411.793	Hydrophilic surface: 134.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.