MMsINC Database Search


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MMsINC code: MMs02347734

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc2c(nc3c(CN(C3)C(OCC)=O)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8172 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.4272	SlogP: 3.8931	Reactive groups: 0

Topological Properties
Globularity: 0.0121119	Sterimol/B1: 2.37488	Sterimol/B2: 2.38826	Sterimol/B3: 3.22752
Sterimol/B4: 5.10479	Sterimol/L: 17.728

Surface and Volume Properties
Accessible surface: 503.259	Positive charged surface: 297.637	Negative charged surface: 200.542	Volume: 251.75
Hydrophobic surface: 405.824	Hydrophilic surface: 97.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.