MMsINC Database Search


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MMsINC code: MMs00286352

Type: Neutral
Formula: C₁₂H₁₁ClN₂O

SMILES:

ClCCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H11ClN2O/c13-7-8-14-12(16)11-6-5-9-3-1-2-4-10(9)15-11/h1-6H,7-8H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1185 kcal/mol

Physical Properties
Molecular Weight: 234.686 g/mol	logS: -3.03775	SlogP: 2.2034	Reactive groups: 1

Topological Properties
Globularity: 0.0102832	Sterimol/B1: 2.37381	Sterimol/B2: 2.37671	Sterimol/B3: 3.57789
Sterimol/B4: 5.4071	Sterimol/L: 15.3684

Surface and Volume Properties
Accessible surface: 452.168	Positive charged surface: 233.051	Negative charged surface: 213.581	Volume: 215.75
Hydrophobic surface: 313.06	Hydrophilic surface: 139.108

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.