MMsINC Database Search


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MMsINC code: MMs00524751

Type: Neutral
Formula: C₂₀H₁₄ClFN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(F)cc1

InChI:

InChI=1/C20H14ClFN4O/c1-12-9-18-19(25-26(24-18)16-7-5-15(22)6-8-16)11-17(12)23-20(27)13-3-2-4-14(21)10-13/h2-11H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.932 kcal/mol

Physical Properties
Molecular Weight: 380.81 g/mol	logS: -6.03426	SlogP: 4.77372	Reactive groups: 0

Topological Properties
Globularity: 0.00789008	Sterimol/B1: 2.28438	Sterimol/B2: 2.35404	Sterimol/B3: 3.47647
Sterimol/B4: 8.15015	Sterimol/L: 19.7048

Surface and Volume Properties
Accessible surface: 621.923	Positive charged surface: 273.889	Negative charged surface: 348.034	Volume: 333.625
Hydrophobic surface: 546.939	Hydrophilic surface: 74.984

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.