MMsINC Database Search


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MMsINC code: MMs00235468

Type: Neutral
Formula: C₁₉H₁₈ClFN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C19H18ClFN4O/c20-13-1-6-16-17(11-13)24-18(23-16)12-7-9-25(10-8-12)19(26)22-15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3268 kcal/mol

Physical Properties
Molecular Weight: 372.831 g/mol	logS: -4.8593	SlogP: 4.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0544061	Sterimol/B1: 2.999	Sterimol/B2: 3.0962	Sterimol/B3: 4.47026
Sterimol/B4: 6.0163	Sterimol/L: 20.5484

Surface and Volume Properties
Accessible surface: 607.511	Positive charged surface: 337.032	Negative charged surface: 270.479	Volume: 331
Hydrophobic surface: 537.129	Hydrophilic surface: 70.382

Pharmacophoric Properties
Hydrogen bond donors: 3	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.