MMsINC Database Search


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MMsINC code: MMs00895752

Type: Neutral
Formula: C₂₁H₁₅ClN₄O₃

SMILES:

Clc1ccc(nc1)NC(=O)C1=NN(c2ccccc2OC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H15ClN4O3/c1-29-17-9-5-4-8-16(17)26-21(28)15-7-3-2-6-14(15)19(25-26)20(27)24-18-11-10-13(22)12-23-18/h2-12H,1H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.568 kcal/mol

Physical Properties
Molecular Weight: 406.829 g/mol	logS: -5.74354	SlogP: 3.7468	Reactive groups: 0

Topological Properties
Globularity: 0.0937274	Sterimol/B1: 2.25735	Sterimol/B2: 2.37141	Sterimol/B3: 6.24291
Sterimol/B4: 10.5494	Sterimol/L: 16.5571

Surface and Volume Properties
Accessible surface: 644.524	Positive charged surface: 365.707	Negative charged surface: 278.817	Volume: 357.625
Hydrophobic surface: 558.647	Hydrophilic surface: 85.877

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.