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MMsINC code: MMs01742733

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C\1N(c2ccc(cc2)CC)C(=O)NC(=O)/C/1=C/c1[nH]ccc1

InChI:

InChI=1/C17H15N3O3/c1-2-11-5-7-13(8-6-11)20-16(22)14(15(21)19-17(20)23)10-12-4-3-9-18-12/h3-10,18H,2H2,1H3,(H,19,21,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.79 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.11425	SlogP: 2.24347	Reactive groups: 0

Topological Properties
Globularity: 0.035207	Sterimol/B1: 2.62345	Sterimol/B2: 3.7462	Sterimol/B3: 3.93389
Sterimol/B4: 4.20484	Sterimol/L: 18.2759

Surface and Volume Properties
Accessible surface: 539.04	Positive charged surface: 312.064	Negative charged surface: 226.976	Volume: 284.875
Hydrophobic surface: 358.59	Hydrophilic surface: 180.45

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.