MMsINC Database Search


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MMsINC code: MMs01267574

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1cc(NC(=O)Cc2c3c([nH]c2)cccc3)c(cc1)C

InChI:

InChI=1/C17H15FN2O/c1-11-6-7-13(18)9-16(11)20-17(21)8-12-10-19-15-5-3-2-4-14(12)15/h2-7,9-10,19H,8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7361 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.16169	SlogP: 3.79659	Reactive groups: 0

Topological Properties
Globularity: 0.13161	Sterimol/B1: 2.11092	Sterimol/B2: 3.53256	Sterimol/B3: 4.42191
Sterimol/B4: 6.55351	Sterimol/L: 14.6411

Surface and Volume Properties
Accessible surface: 521.245	Positive charged surface: 295.321	Negative charged surface: 222.362	Volume: 272.25
Hydrophobic surface: 449.713	Hydrophilic surface: 71.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.