MMsINC Database Search


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MMsINC code: MMs02101375

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccc(N2N=C(c3c(cccc3)C2=O)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H16ClN3O2/c20-13-7-9-14(10-8-13)23-18(24)16-6-2-1-5-15(16)17(21-23)19(25)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.339 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -5.26257	SlogP: 3.3269	Reactive groups: 0

Topological Properties
Globularity: 0.0607725	Sterimol/B1: 2.92437	Sterimol/B2: 3.07858	Sterimol/B3: 3.11075
Sterimol/B4: 10.6658	Sterimol/L: 13.4911

Surface and Volume Properties
Accessible surface: 566.444	Positive charged surface: 319.401	Negative charged surface: 247.043	Volume: 320.5
Hydrophobic surface: 500.45	Hydrophilic surface: 65.994

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.