MMsINC Database Search


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MMsINC code: MMs00601890

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C13H11ClN2O/c14-12-3-1-2-11(8-12)13(17)16-9-10-4-6-15-7-5-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2034 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -2.77506	SlogP: 2.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0783772	Sterimol/B1: 3.62241	Sterimol/B2: 3.62281	Sterimol/B3: 3.86185
Sterimol/B4: 5.8028	Sterimol/L: 13.7327

Surface and Volume Properties
Accessible surface: 468.338	Positive charged surface: 256.292	Negative charged surface: 212.046	Volume: 229.25
Hydrophobic surface: 406.539	Hydrophilic surface: 61.799

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.