MMsINC Database Search


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MMsINC code: MMs02049233

Type: Neutral
Formula: C₁₈H₁₇ClFN₃O₂

SMILES:

Clc1cccc(NC(=O)NC2CC(=O)N(C2)c2cc(F)ccc2)c1C

InChI:

InChI=1/C18H17ClFN3O2/c1-11-15(19)6-3-7-16(11)22-18(25)21-13-9-17(24)23(10-13)14-5-2-4-12(20)8-14/h2-8,13H,9-10H2,1H3,(H2,21,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9943 kcal/mol

Physical Properties
Molecular Weight: 361.804 g/mol	logS: -4.53913	SlogP: 3.71452	Reactive groups: 0

Topological Properties
Globularity: 0.0696734	Sterimol/B1: 2.05035	Sterimol/B2: 4.15696	Sterimol/B3: 4.25047
Sterimol/B4: 6.63804	Sterimol/L: 17.8577

Surface and Volume Properties
Accessible surface: 595.611	Positive charged surface: 312.515	Negative charged surface: 283.096	Volume: 319.875
Hydrophobic surface: 513.285	Hydrophilic surface: 82.326

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