MMsINC Database Search


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MMsINC code: MMs01007663

Type: Neutral
Formula: C₂₀H₁₄ClFN₄

SMILES:

Clc1cc(Nc2nnc(c3c2cccc3)Cc2cccnc2)ccc1F

InChI:

InChI=1/C20H14ClFN4/c21-17-11-14(7-8-18(17)22)24-20-16-6-2-1-5-15(16)19(25-26-20)10-13-4-3-9-23-12-13/h1-9,11-12H,10H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.924 kcal/mol

Physical Properties
Molecular Weight: 364.811 g/mol	logS: -5.656	SlogP: 5.15167	Reactive groups: 0

Topological Properties
Globularity: 0.100453	Sterimol/B1: 2.91869	Sterimol/B2: 4.08207	Sterimol/B3: 4.21414
Sterimol/B4: 8.90878	Sterimol/L: 15.0688

Surface and Volume Properties
Accessible surface: 586.455	Positive charged surface: 301.946	Negative charged surface: 275.117	Volume: 325.625
Hydrophobic surface: 532.124	Hydrophilic surface: 54.331

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.