MMsINC Database Search


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MMsINC code: MMs01674330

Type: Neutral
Formula: C₁₃H₁₂ClFN₂O₂

SMILES:

Clc1cc(F)ccc1NC(=O)c1c(noc1C)CC

InChI:

InChI=1/C13H12ClFN2O2/c1-3-10-12(7(2)19-17-10)13(18)16-11-5-4-8(15)6-9(11)14/h4-6H,3H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5488 kcal/mol

Physical Properties
Molecular Weight: 282.702 g/mol	logS: -3.85904	SlogP: 3.59019	Reactive groups: 0

Topological Properties
Globularity: 0.147571	Sterimol/B1: 2.5562	Sterimol/B2: 3.73308	Sterimol/B3: 4.54541
Sterimol/B4: 7.78546	Sterimol/L: 13.2517

Surface and Volume Properties
Accessible surface: 481.338	Positive charged surface: 221.787	Negative charged surface: 259.551	Volume: 244
Hydrophobic surface: 409.885	Hydrophilic surface: 71.453

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.