MMsINC Database Search


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MMsINC code: MMs00968241

Type: Neutral
Formula: C₁₃H₁₁ClFN₅

SMILES:

Clc1cc(NC=2n3nc(nc3N=C(C=2)C)C)ccc1F

InChI:

InChI=1/C13H11ClFN5/c1-7-5-12(20-13(16-7)17-8(2)19-20)18-9-3-4-11(15)10(14)6-9/h3-6,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4047 kcal/mol

Physical Properties
Molecular Weight: 291.717 g/mol	logS: -4.33066	SlogP: 3.39552	Reactive groups: 0

Topological Properties
Globularity: 0.144643	Sterimol/B1: 2.47746	Sterimol/B2: 4.02138	Sterimol/B3: 4.45885
Sterimol/B4: 7.93797	Sterimol/L: 13.0381

Surface and Volume Properties
Accessible surface: 494.464	Positive charged surface: 255.565	Negative charged surface: 238.899	Volume: 249.625
Hydrophobic surface: 404.368	Hydrophilic surface: 90.096

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.