MMsINC Database Search


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MMsINC code: MMs00306705

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(NC(=O)c2cccnc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.188 kcal/mol

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

Topological Properties
Globularity: 0.022716	Sterimol/B1: 2.097	Sterimol/B2: 4.50021	Sterimol/B3: 4.59321
Sterimol/B4: 6.21982	Sterimol/L: 18.4315

Surface and Volume Properties
Accessible surface: 587.039	Positive charged surface: 323.61	Negative charged surface: 263.429	Volume: 316.75
Hydrophobic surface: 505.725	Hydrophilic surface: 81.314

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.