MMsINC Database Search


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MMsINC code: MMs02112555

Type: Neutral
Formula: C₁₆H₁₁Cl₂FN₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H11Cl2FN4O/c1-9-20-15(16(24)21-12-5-3-11(19)4-6-12)22-23(9)14-8-10(17)2-7-13(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)=102.736 kcal/mol

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

Topological Properties
Globularity: 0.0403084	Sterimol/B1: 2.32901	Sterimol/B2: 3.99404	Sterimol/B3: 4.14185
Sterimol/B4: 6.66467	Sterimol/L: 17.9921

Surface and Volume Properties
Accessible surface: 578.32	Positive charged surface: 241.852	Negative charged surface: 336.468	Volume: 302.75
Hydrophobic surface: 500.246	Hydrophilic surface: 78.074

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.