MMsINC Database Search


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MMsINC code: MMs02192042

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccccc2)cc1

InChI:

InChI=1/C15H13ClN2O2/c16-13-6-8-14(9-7-13)20-11-15(19)18-17-10-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7325 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -4.34926	SlogP: 2.8691	Reactive groups: 0

Topological Properties
Globularity: 0.00195702	Sterimol/B1: 2.37243	Sterimol/B2: 2.37767	Sterimol/B3: 3.41921
Sterimol/B4: 4.43138	Sterimol/L: 19.8897

Surface and Volume Properties
Accessible surface: 551.492	Positive charged surface: 280.2	Negative charged surface: 271.292	Volume: 268
Hydrophobic surface: 460.592	Hydrophilic surface: 90.9

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.