MMsINC Database Search


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MMsINC code: MMs02852440

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₂

SMILES:

Clc1cc2c(N(CCO)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.855 kcal/mol

Physical Properties
Molecular Weight: 332.762 g/mol	logS: -4.62413	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.316917	Sterimol/B1: 3.69476	Sterimol/B2: 4.43847	Sterimol/B3: 4.70662
Sterimol/B4: 7.04736	Sterimol/L: 12.4848

Surface and Volume Properties
Accessible surface: 509.6	Positive charged surface: 288.407	Negative charged surface: 221.193	Volume: 290.875
Hydrophobic surface: 435.87	Hydrophilic surface: 73.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.