MMsINC Database Search


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MMsINC code: MMs01256411

Type: Neutral
Formula: C₁₈H₁₅FN₂O

SMILES:

Fc1cc(NC(=O)c2cc(nc3c2cccc3)C)c(cc1)C

InChI:

InChI=1/C18H15FN2O/c1-11-7-8-13(19)10-17(11)21-18(22)15-9-12(2)20-16-6-4-3-5-14(15)16/h3-10H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5283 kcal/mol

Physical Properties
Molecular Weight: 294.329 g/mol	logS: -4.71225	SlogP: 4.24304	Reactive groups: 0

Topological Properties
Globularity: 0.0309836	Sterimol/B1: 2.23232	Sterimol/B2: 3.5396	Sterimol/B3: 3.94326
Sterimol/B4: 7.35067	Sterimol/L: 14.7906

Surface and Volume Properties
Accessible surface: 525.825	Positive charged surface: 290.141	Negative charged surface: 230.823	Volume: 281.25
Hydrophobic surface: 489.171	Hydrophilic surface: 36.654

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