MMsINC Database Search


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MMsINC code: MMs00242200

Type: Neutral
Formula: C₁₆H₁₆ClFN₆O

SMILES:

Clc1cccc(F)c1Cn1nnc2c1ncnc2N1CCC(O)CC1

InChI:

InChI=1/C16H16ClFN6O/c17-12-2-1-3-13(18)11(12)8-24-16-14(21-22-24)15(19-9-20-16)23-6-4-10(25)5-7-23/h1-3,9-10,25H,4-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.47 kcal/mol

Physical Properties
Molecular Weight: 362.796 g/mol	logS: -4.10371	SlogP: 2.2896	Reactive groups: 0

Topological Properties
Globularity: 0.0896858	Sterimol/B1: 2.43818	Sterimol/B2: 3.25843	Sterimol/B3: 5.70738
Sterimol/B4: 6.30393	Sterimol/L: 15.6464

Surface and Volume Properties
Accessible surface: 559.151	Positive charged surface: 355.215	Negative charged surface: 203.935	Volume: 308.5
Hydrophobic surface: 403.103	Hydrophilic surface: 156.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.