MMsINC Database Search


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MMsINC code: MMs02999649

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C)ccc1Oc1ncccn1

InChI:

InChI=1/C18H14ClN3O2/c1-12-3-5-13(6-4-12)17(23)22-14-7-8-16(15(19)11-14)24-18-20-9-2-10-21-18/h2-11H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6718 kcal/mol

Physical Properties
Molecular Weight: 339.782 g/mol	logS: -5.85039	SlogP: 4.48302	Reactive groups: 0

Topological Properties
Globularity: 0.0316148	Sterimol/B1: 2.80505	Sterimol/B2: 3.53171	Sterimol/B3: 4.54729
Sterimol/B4: 5.03713	Sterimol/L: 19.2632

Surface and Volume Properties
Accessible surface: 586.084	Positive charged surface: 330.504	Negative charged surface: 255.58	Volume: 309.75
Hydrophobic surface: 523.765	Hydrophilic surface: 62.319

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.