MMsINC Database Search


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MMsINC code: MMs02150527

Type: Neutral
Formula: C₂₀H₁₃ClFN₅O₂

SMILES:

Clc1cc2ncnc(Oc3ncc(NC(=O)Nc4ccc(F)cc4)cc3)c2cc1

InChI:

InChI=1/C20H13ClFN5O2/c21-12-1-7-16-17(9-12)24-11-25-19(16)29-18-8-6-15(10-23-18)27-20(28)26-14-4-2-13(22)3-5-14/h1-11H,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3003 kcal/mol

Physical Properties
Molecular Weight: 409.808 g/mol	logS: -6.17795	SlogP: 5.2536	Reactive groups: 0

Topological Properties
Globularity: 0.016867	Sterimol/B1: 2.50222	Sterimol/B2: 3.80139	Sterimol/B3: 4.12337
Sterimol/B4: 5.05536	Sterimol/L: 21.9699

Surface and Volume Properties
Accessible surface: 656.96	Positive charged surface: 361.042	Negative charged surface: 290.382	Volume: 345.375
Hydrophobic surface: 518.161	Hydrophilic surface: 138.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.