MMsINC Database Search


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MMsINC code: MMs00191406

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C19H14ClN3O2/c20-15-6-1-4-13(10-15)18(24)22-16-7-2-8-17(11-16)23-19(25)14-5-3-9-21-12-14/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)=102.215 kcal/mol

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

Topological Properties
Globularity: 0.0227757	Sterimol/B1: 2.44448	Sterimol/B2: 2.53174	Sterimol/B3: 4.29831
Sterimol/B4: 8.23628	Sterimol/L: 18.7066

Surface and Volume Properties
Accessible surface: 606.853	Positive charged surface: 320.079	Negative charged surface: 286.774	Volume: 319.25
Hydrophobic surface: 514.54	Hydrophilic surface: 92.313

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.