MMsINC Database Search


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MMsINC code: MMs01534913

Type: Neutral
Formula: C₁₁H₁₁ClN₂O

SMILES:

ClCCCc1onc(n1)-c1ccccc1

InChI:

InChI=1/C11H11ClN2O/c12-8-4-7-10-13-11(14-15-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.468 kcal/mol

Physical Properties
Molecular Weight: 222.675 g/mol	logS: -4.18581	SlogP: 2.90797	Reactive groups: 1

Topological Properties
Globularity: 0.035965	Sterimol/B1: 3.12574	Sterimol/B2: 3.46287	Sterimol/B3: 3.66887
Sterimol/B4: 4.40343	Sterimol/L: 15.0812

Surface and Volume Properties
Accessible surface: 448.781	Positive charged surface: 234.684	Negative charged surface: 214.097	Volume: 204.625
Hydrophobic surface: 327.292	Hydrophilic surface: 121.489

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.