MMsINC Database Search


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MMsINC code: MMs01287112

Type: Neutral
Formula: C₁₆H₁₁ClFN₃O

SMILES:

Clc1cccc(F)c1\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H11ClFN3O/c17-13-5-3-6-14(18)12(13)9-20-21-16(22)11-8-19-15-7-2-1-4-10(11)15/h1-9,19H,(H,21,22)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6133 kcal/mol

Physical Properties
Molecular Weight: 315.735 g/mol	logS: -4.85732	SlogP: 3.7243	Reactive groups: 0

Topological Properties
Globularity: 2.44617e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10298	Sterimol/B3: 2.52789
Sterimol/B4: 6.0786	Sterimol/L: 17.5958

Surface and Volume Properties
Accessible surface: 530.977	Positive charged surface: 260.011	Negative charged surface: 265.122	Volume: 275.125
Hydrophobic surface: 419.866	Hydrophilic surface: 111.111

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