MMsINC Database Search


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MMsINC code: MMs01777072

Type: Neutral
Formula: C₂₁H₁₉ClFN₅O₃

SMILES:

Clc1nc(Oc2ccc(cc2OC)\C=N\NC(=O)c2cc(N(C)C)ccc2)c(F)cn1

InChI:

InChI=1/C21H19ClFN5O3/c1-28(2)15-6-4-5-14(10-15)19(29)27-25-11-13-7-8-17(18(9-13)30-3)31-20-16(23)12-24-21(22)26-20/h4-12H,1-3H3,(H,27,29)/b25-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135 kcal/mol

Physical Properties
Molecular Weight: 443.866 g/mol	logS: -6.14378	SlogP: 3.8999	Reactive groups: 1

Topological Properties
Globularity: 0.0252456	Sterimol/B1: 3.50875	Sterimol/B2: 3.9998	Sterimol/B3: 5.42127
Sterimol/B4: 5.60807	Sterimol/L: 22.2967

Surface and Volume Properties
Accessible surface: 739.251	Positive charged surface: 468.384	Negative charged surface: 270.867	Volume: 390.75
Hydrophobic surface: 627.393	Hydrophilic surface: 111.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.