MMsINC Database Search


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MMsINC code: MMs01151129

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC(C)C)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C19H17ClFN3O/c1-12(2)22-19(25)18-11-17(13-6-8-15(21)9-7-13)23-24(18)16-5-3-4-14(20)10-16/h3-12H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4208 kcal/mol

Physical Properties
Molecular Weight: 357.816 g/mol	logS: -5.91671	SlogP: 4.47	Reactive groups: 0

Topological Properties
Globularity: 0.053026	Sterimol/B1: 2.19291	Sterimol/B2: 2.77117	Sterimol/B3: 4.12412
Sterimol/B4: 11.6267	Sterimol/L: 15.3063

Surface and Volume Properties
Accessible surface: 612.942	Positive charged surface: 300.82	Negative charged surface: 312.121	Volume: 327.375
Hydrophobic surface: 527.724	Hydrophilic surface: 85.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.