MMsINC Database Search


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MMsINC code: MMs00099671

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(CCC(=O)Nc2nccc(c2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15N3O3/c1-11-6-8-18-14(10-11)19-15(21)7-9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-6,8,10H,7,9H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6877 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.34012	SlogP: 2.01482	Reactive groups: 0

Topological Properties
Globularity: 0.0425676	Sterimol/B1: 2.31957	Sterimol/B2: 3.83936	Sterimol/B3: 4.12547
Sterimol/B4: 5.74275	Sterimol/L: 18.6915

Surface and Volume Properties
Accessible surface: 557.112	Positive charged surface: 343.139	Negative charged surface: 213.973	Volume: 287.875
Hydrophobic surface: 421.919	Hydrophilic surface: 135.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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.