MMsINC Database Search


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MMsINC code: MMs02112537

Type: Neutral
Formula: C₁₆H₁₁Cl₂FN₄O

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1nc(n(n1)-c1ccc(F)cc1)C

InChI:

InChI=1/C16H11Cl2FN4O/c1-9-20-15(22-23(9)12-5-3-11(19)4-6-12)16(24)21-14-7-2-10(17)8-13(14)18/h2-8H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.552 kcal/mol

Physical Properties
Molecular Weight: 365.195 g/mol	logS: -5.25891	SlogP: 4.27392	Reactive groups: 0

Topological Properties
Globularity: 0.0270558	Sterimol/B1: 2.28548	Sterimol/B2: 2.93943	Sterimol/B3: 3.24307
Sterimol/B4: 6.76525	Sterimol/L: 18.8916

Surface and Volume Properties
Accessible surface: 583.028	Positive charged surface: 233.759	Negative charged surface: 349.268	Volume: 300.375
Hydrophobic surface: 507.033	Hydrophilic surface: 75.995

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.