MMsINC Database Search


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MMsINC code: MMs01548075

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)COC(=O)c2n(ccc2)C)c(cc1)C#N

InChI:

InChI=1/C15H12ClN3O3/c1-19-6-2-3-13(19)15(21)22-9-14(20)18-12-7-11(16)5-4-10(12)8-17/h2-7H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7655 kcal/mol

Physical Properties
Molecular Weight: 317.732 g/mol	logS: -3.33841	SlogP: 2.70488	Reactive groups: 0

Topological Properties
Globularity: 0.0192351	Sterimol/B1: 2.6053	Sterimol/B2: 3.22847	Sterimol/B3: 3.81354
Sterimol/B4: 7.00727	Sterimol/L: 16.6005

Surface and Volume Properties
Accessible surface: 558.085	Positive charged surface: 287.208	Negative charged surface: 270.877	Volume: 281
Hydrophobic surface: 389.146	Hydrophilic surface: 168.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.