MMsINC Database Search


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MMsINC code: MMs00429116

Type: Neutral
Formula: C₁₇H₁₃ClFN₃O₃

SMILES:

Clc1cc(NC(=O)CN2c3c(cccc3)C(=O)N(C)C2=O)ccc1F

InChI:

InChI=1/C17H13ClFN3O3/c1-21-16(24)11-4-2-3-5-14(11)22(17(21)25)9-15(23)20-10-6-7-13(19)12(18)8-10/h2-8H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8158 kcal/mol

Physical Properties
Molecular Weight: 361.76 g/mol	logS: -4.75162	SlogP: 3.1298	Reactive groups: 0

Topological Properties
Globularity: 0.114121	Sterimol/B1: 2.12599	Sterimol/B2: 3.82696	Sterimol/B3: 4.03192
Sterimol/B4: 8.7078	Sterimol/L: 15.5434

Surface and Volume Properties
Accessible surface: 563.156	Positive charged surface: 294.936	Negative charged surface: 268.22	Volume: 305.25
Hydrophobic surface: 461.261	Hydrophilic surface: 101.895

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.