MMsINC Database Search


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MMsINC code: MMs00521556

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C1C2=C(OC(N)=C1C#N)c1c(N(C)C2=O)cccc1

InChI:

InChI=1/C20H14ClN3O2/c1-24-15-8-3-2-7-13(15)18-17(20(24)25)16(14(10-22)19(23)26-18)11-5-4-6-12(21)9-11/h2-9,16H,23H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4977 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -5.81812	SlogP: 3.53538	Reactive groups: 0

Topological Properties
Globularity: 0.195678	Sterimol/B1: 2.15079	Sterimol/B2: 3.16962	Sterimol/B3: 6.94495
Sterimol/B4: 8.67578	Sterimol/L: 13.4635

Surface and Volume Properties
Accessible surface: 570.625	Positive charged surface: 303.986	Negative charged surface: 266.638	Volume: 324.375
Hydrophobic surface: 427.919	Hydrophilic surface: 142.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.