MMsINC Database Search


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MMsINC code: MMs03450690

Type: Neutral
Formula: C₁₇H₁₇ClFN₃O₃

SMILES:

Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CCNCC1)C1CC1

InChI:

InChI=1/C17H17ClFN3O3/c18-13-14-10(7-12(19)15(13)21-5-3-20-4-6-21)16(23)11(17(24)25)8-22(14)9-1-2-9/h7-9,20H,1-6H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.264 kcal/mol

Physical Properties
Molecular Weight: 365.792 g/mol	logS: -3.46888	SlogP: 2.0223	Reactive groups: 1

Topological Properties
Globularity: 0.0687476	Sterimol/B1: 2.59106	Sterimol/B2: 3.38235	Sterimol/B3: 3.79087
Sterimol/B4: 7.86085	Sterimol/L: 15.4666

Surface and Volume Properties
Accessible surface: 545.769	Positive charged surface: 364.624	Negative charged surface: 181.145	Volume: 307.625
Hydrophobic surface: 344.105	Hydrophilic surface: 201.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.