MMsINC Database Search


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MMsINC code: MMs00862609

Type: Neutral
Formula: C₁₈H₁₁Cl₂FN₄O

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(Oc3ccc(F)cc3)c2nc1

InChI:

InChI=1/C18H11Cl2FN4O/c19-14-2-1-3-15(20)13(14)8-25-10-24-16-17(25)22-9-23-18(16)26-12-6-4-11(21)5-7-12/h1-7,9-10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2698 kcal/mol

Physical Properties
Molecular Weight: 389.217 g/mol	logS: -6.99138	SlogP: 5.3792	Reactive groups: 0

Topological Properties
Globularity: 0.09693	Sterimol/B1: 2.53668	Sterimol/B2: 3.15135	Sterimol/B3: 5.08328
Sterimol/B4: 6.31833	Sterimol/L: 16.3834

Surface and Volume Properties
Accessible surface: 576.943	Positive charged surface: 301.441	Negative charged surface: 275.501	Volume: 322
Hydrophobic surface: 500.682	Hydrophilic surface: 76.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.