MMsINC Database Search


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MMsINC code: MMs00421799

Type: Neutral
Formula: C₁₄H₁₄ClFN₆O

SMILES:

Clc1cccc(F)c1Cn1nnc2c1ncnc2NCCCO

InChI:

InChI=1/C14H14ClFN6O/c15-10-3-1-4-11(16)9(10)7-22-14-12(20-21-22)13(18-8-19-14)17-5-2-6-23/h1,3-4,8,23H,2,5-7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2304 kcal/mol

Physical Properties
Molecular Weight: 336.758 g/mol	logS: -3.62215	SlogP: 2.1228	Reactive groups: 0

Topological Properties
Globularity: 0.0754062	Sterimol/B1: 2.39457	Sterimol/B2: 3.90036	Sterimol/B3: 4.87952
Sterimol/B4: 5.7388	Sterimol/L: 17.1644

Surface and Volume Properties
Accessible surface: 552.485	Positive charged surface: 348.657	Negative charged surface: 203.828	Volume: 286.125
Hydrophobic surface: 369.805	Hydrophilic surface: 182.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.