MMsINC Database Search


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MMsINC code: MMs00653689

Type: Neutral
Formula: C₁₈H₁₅ClFN₃O₂

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C18H15ClFN3O2/c1-10(12-6-8-21-9-7-12)22-18(24)15-11(2)25-23-17(15)16-13(19)4-3-5-14(16)20/h3-10H,1-2H3,(H,22,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4614 kcal/mol

Physical Properties
Molecular Weight: 359.788 g/mol	logS: -4.75217	SlogP: 4.42402	Reactive groups: 0

Topological Properties
Globularity: 0.229821	Sterimol/B1: 2.2744	Sterimol/B2: 4.33123	Sterimol/B3: 4.33496
Sterimol/B4: 10.2069	Sterimol/L: 11.8497

Surface and Volume Properties
Accessible surface: 583.7	Positive charged surface: 310.5	Negative charged surface: 273.2	Volume: 317.375
Hydrophobic surface: 509.453	Hydrophilic surface: 74.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.