MMsINC Database Search


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MMsINC code: MMs01256531

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1ccc(cc1)C#N

InChI:

InChI=1/C16H12ClN3O4/c17-12-3-6-14(19-8-12)20-15(21)9-24-16(22)10-23-13-4-1-11(7-18)2-5-13/h1-6,8H,9-10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7133 kcal/mol

Physical Properties
Molecular Weight: 345.742 g/mol	logS: -3.9782	SlogP: 2.16738	Reactive groups: 1

Topological Properties
Globularity: 0.00326131	Sterimol/B1: 2.26292	Sterimol/B2: 2.4884	Sterimol/B3: 3.28981
Sterimol/B4: 5.13399	Sterimol/L: 22.0173

Surface and Volume Properties
Accessible surface: 607.425	Positive charged surface: 324.592	Negative charged surface: 282.833	Volume: 298.875
Hydrophobic surface: 416.107	Hydrophilic surface: 191.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.