MMsINC Database Search


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MMsINC code: MMs00134892

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C14H13ClN2O/c15-13-3-1-11(2-4-13)9-14(18)17-10-12-5-7-16-8-6-12/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8248 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -2.83653	SlogP: 2.86027	Reactive groups: 0

Topological Properties
Globularity: 0.0417336	Sterimol/B1: 2.42386	Sterimol/B2: 2.84415	Sterimol/B3: 3.41661
Sterimol/B4: 4.82065	Sterimol/L: 16.7622

Surface and Volume Properties
Accessible surface: 499.628	Positive charged surface: 302.085	Negative charged surface: 197.543	Volume: 246.5
Hydrophobic surface: 435.772	Hydrophilic surface: 63.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.