MMsINC Database Search


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MMsINC code: MMs00966260

Type: Neutral
Formula: C₁₉H₁₃ClFN₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncccc2)ccc1F

InChI:

InChI=1/C19H13ClFN3O/c20-15-11-12(8-9-16(15)21)23-18-13-5-1-2-6-14(13)19(25)24(18)17-7-3-4-10-22-17/h1-11,18,23H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4351 kcal/mol

Physical Properties
Molecular Weight: 353.784 g/mol	logS: -4.9252	SlogP: 4.7407	Reactive groups: 0

Topological Properties
Globularity: 0.103316	Sterimol/B1: 3.6638	Sterimol/B2: 4.13163	Sterimol/B3: 4.51859
Sterimol/B4: 8.24671	Sterimol/L: 13.7241

Surface and Volume Properties
Accessible surface: 548.288	Positive charged surface: 273.906	Negative charged surface: 274.382	Volume: 310.625
Hydrophobic surface: 482.571	Hydrophilic surface: 65.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.