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MMsINC code: MMs00417489

Type: Neutral
Formula: C₁₇H₂₀ClFN₆O

SMILES:

Clc1cccc(F)c1Cn1nnc2c1nc(nc2NCCCOCC)C

InChI:

InChI=1/C17H20ClFN6O/c1-3-26-9-5-8-20-16-15-17(22-11(2)21-16)25(24-23-15)10-12-13(18)6-4-7-14(12)19/h4,6-7H,3,5,8-10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9181 kcal/mol

Physical Properties
Molecular Weight: 378.839 g/mol	logS: -4.28683	SlogP: 3.47542	Reactive groups: 0

Topological Properties
Globularity: 0.0526836	Sterimol/B1: 3.31005	Sterimol/B2: 3.957	Sterimol/B3: 4.38532
Sterimol/B4: 6.91865	Sterimol/L: 19.7276

Surface and Volume Properties
Accessible surface: 642.143	Positive charged surface: 416.944	Negative charged surface: 225.199	Volume: 340.5
Hydrophobic surface: 508.473	Hydrophilic surface: 133.67

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.