MMsINC Database Search


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MMsINC code: MMs02857635

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

ClCCCN1N(C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C12H13ClN2O2/c1-14-11(16)9-5-2-3-6-10(9)12(17)15(14)8-4-7-13/h2-3,5-6H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3045 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.69297	SlogP: 1.7583	Reactive groups: 1

Topological Properties
Globularity: 0.0542556	Sterimol/B1: 2.4438	Sterimol/B2: 2.73753	Sterimol/B3: 4.06976
Sterimol/B4: 6.63688	Sterimol/L: 13.9321

Surface and Volume Properties
Accessible surface: 444.961	Positive charged surface: 251.007	Negative charged surface: 193.954	Volume: 228.125
Hydrophobic surface: 307.596	Hydrophilic surface: 137.365

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.