MMsINC Database Search


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MMsINC code: MMs00797184

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1cc(NC(=O)c2ccc(-n3nccc3)cc2)ccc1

InChI:

InChI=1/C17H15N3O2/c1-22-16-5-2-4-14(12-16)19-17(21)13-6-8-15(9-7-13)20-11-3-10-18-20/h2-12H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3429 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.55916	SlogP: 3.1332	Reactive groups: 0

Topological Properties
Globularity: 0.0123244	Sterimol/B1: 2.16499	Sterimol/B2: 2.45356	Sterimol/B3: 3.2793
Sterimol/B4: 5.81835	Sterimol/L: 18.2879

Surface and Volume Properties
Accessible surface: 542.605	Positive charged surface: 330.2	Negative charged surface: 212.405	Volume: 282.75
Hydrophobic surface: 461.887	Hydrophilic surface: 80.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.