MMsINC Database Search


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MMsINC code: MMs01739504

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)C1C2=C(OC(N)=C1C#N)c1c(NC2=O)cccc1

InChI:

InChI=1/C19H12ClN3O2/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)23-19(24)16(15)17/h1-8,15H,22H2,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0687 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -5.92411	SlogP: 3.51108	Reactive groups: 0

Topological Properties
Globularity: 0.17388	Sterimol/B1: 3.64863	Sterimol/B2: 4.72708	Sterimol/B3: 4.96281
Sterimol/B4: 5.43306	Sterimol/L: 14.4734

Surface and Volume Properties
Accessible surface: 551.555	Positive charged surface: 268.559	Negative charged surface: 282.995	Volume: 307
Hydrophobic surface: 379.462	Hydrophilic surface: 172.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.