MMsINC Database Search


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MMsINC code: MMs02116884

Type: Neutral
Formula: C₁₉H₁₄ClFN₄O₂

SMILES:

Clc1cccc(F)c1CO\N=C\c1n(ccc1)-c1nccc(OC)c1C#N

InChI:

InChI=1/C19H14ClFN4O2/c1-26-18-7-8-23-19(14(18)10-22)25-9-3-4-13(25)11-24-27-12-15-16(20)5-2-6-17(15)21/h2-9,11H,12H2,1H3/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1672 kcal/mol

Physical Properties
Molecular Weight: 384.798 g/mol	logS: -4.18415	SlogP: 4.36218	Reactive groups: 0

Topological Properties
Globularity: 0.0632992	Sterimol/B1: 2.19998	Sterimol/B2: 3.41163	Sterimol/B3: 5.15975
Sterimol/B4: 9.41804	Sterimol/L: 17.2535

Surface and Volume Properties
Accessible surface: 648.537	Positive charged surface: 365.475	Negative charged surface: 283.061	Volume: 336.75
Hydrophobic surface: 520.71	Hydrophilic surface: 127.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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.