MMsINC Database Search


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MMsINC code: MMs01063167

Type: Neutral
Formula: C₁₆H₁₃ClFN₅

SMILES:

Clc1cccc(F)c1C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C16H13ClFN5/c17-11-4-1-5-12(18)15(11)14-7-13(10-3-2-6-19-8-10)22-16-20-9-21-23(14)16/h1-6,8-9,13-14H,7H2,(H,20,21,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1222 kcal/mol

Physical Properties
Molecular Weight: 329.766 g/mol	logS: -3.93313	SlogP: 3.8029	Reactive groups: 0

Topological Properties
Globularity: 0.20988	Sterimol/B1: 3.06701	Sterimol/B2: 3.91289	Sterimol/B3: 3.95225
Sterimol/B4: 6.61195	Sterimol/L: 13.4742

Surface and Volume Properties
Accessible surface: 505.359	Positive charged surface: 293.003	Negative charged surface: 212.356	Volume: 283.75
Hydrophobic surface: 396.516	Hydrophilic surface: 108.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.