MMsINC Database Search


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MMsINC code: MMs00920103

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)N(C)c1ccccc1

InChI:

InChI=1/C17H14N2O3/c1-19(13-7-3-2-4-8-13)17(21)15-11-16(22-18-15)12-6-5-9-14(20)10-12/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.443 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.08138	SlogP: 3.3238	Reactive groups: 0

Topological Properties
Globularity: 0.00440276	Sterimol/B1: 2.01879	Sterimol/B2: 2.17636	Sterimol/B3: 2.49879
Sterimol/B4: 6.19129	Sterimol/L: 17.7698

Surface and Volume Properties
Accessible surface: 523.252	Positive charged surface: 299.624	Negative charged surface: 223.628	Volume: 273.75
Hydrophobic surface: 429.16	Hydrophilic surface: 94.092

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.