MMsINC Database Search


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MMsINC code: MMs02647511

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cccnc1

InChI:

InChI=1/C14H13ClN2O2/c1-2-19-13-6-5-10(8-12(13)15)14(18)17-11-4-3-7-16-9-11/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5875 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.20861	SlogP: 3.386	Reactive groups: 0

Topological Properties
Globularity: 0.0119184	Sterimol/B1: 2.53528	Sterimol/B2: 2.64957	Sterimol/B3: 3.67789
Sterimol/B4: 5.06117	Sterimol/L: 17.4682

Surface and Volume Properties
Accessible surface: 507.299	Positive charged surface: 304.202	Negative charged surface: 203.097	Volume: 255.125
Hydrophobic surface: 428.709	Hydrophilic surface: 78.59

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.