MMsINC Database Search


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MMsINC code: MMs03743453

Type: Neutral
Formula: C₁₉H₁₃ClIN₃O₂

SMILES:

Ic1cc(C(=O)Nc2cccnc2)c(NC(=O)c2ccccc2Cl)cc1

InChI:

InChI=1/C19H13ClIN3O2/c20-16-6-2-1-5-14(16)18(25)24-17-8-7-12(21)10-15(17)19(26)23-13-4-3-9-22-11-13/h1-11H,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.433 kcal/mol

Physical Properties
Molecular Weight: 477.689 g/mol	logS: -5.79253	SlogP: 4.8442	Reactive groups: 0

Topological Properties
Globularity: 0.0234588	Sterimol/B1: 2.097	Sterimol/B2: 3.09466	Sterimol/B3: 4.15577
Sterimol/B4: 10.9339	Sterimol/L: 15.2902

Surface and Volume Properties
Accessible surface: 631.149	Positive charged surface: 299.137	Negative charged surface: 332.012	Volume: 346.375
Hydrophobic surface: 568.944	Hydrophilic surface: 62.205

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: 0

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Ions/Tautomers related molecules: no related molecules available.