MMsINC Database Search


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MMsINC code: MMs00181880

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccccc2NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C19H14ClN3O2/c20-14-5-7-15(8-6-14)22-19(25)16-3-1-2-4-17(16)23-18(24)13-9-11-21-12-10-13/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.986 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.80101	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.021919	Sterimol/B1: 2.4659	Sterimol/B2: 2.61355	Sterimol/B3: 2.82305
Sterimol/B4: 10.2497	Sterimol/L: 15.6964

Surface and Volume Properties
Accessible surface: 581.129	Positive charged surface: 315.425	Negative charged surface: 265.704	Volume: 315.25
Hydrophobic surface: 507.317	Hydrophilic surface: 73.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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.