MMsINC Database Search


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MMsINC code: MMs02046026

Type: Neutral
Formula: C₁₈H₁₃ClFN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(F)cc2)ccc1C

InChI:

InChI=1/C18H13ClFN5/c1-11-2-5-13(8-16(11)19)24-17-15-9-23-25(18(15)22-10-21-17)14-6-3-12(20)4-7-14/h2-10H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3615 kcal/mol

Physical Properties
Molecular Weight: 353.788 g/mol	logS: -6.17415	SlogP: 4.66002	Reactive groups: 0

Topological Properties
Globularity: 0.0248743	Sterimol/B1: 3.01982	Sterimol/B2: 3.52955	Sterimol/B3: 3.57959
Sterimol/B4: 5.47655	Sterimol/L: 18.5364

Surface and Volume Properties
Accessible surface: 580.497	Positive charged surface: 312.481	Negative charged surface: 262.429	Volume: 311.875
Hydrophobic surface: 506.094	Hydrophilic surface: 74.403

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.