MMsINC Database Search


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MMsINC code: MMs02673391

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1cc(NC(=O)NCC)c(cc1)C

InChI:

InChI=1/C10H13ClN2O/c1-3-12-10(14)13-9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8545 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.65016	SlogP: 2.78982	Reactive groups: 0

Topological Properties
Globularity: 0.0240532	Sterimol/B1: 2.55331	Sterimol/B2: 2.88026	Sterimol/B3: 4.06608
Sterimol/B4: 5.89996	Sterimol/L: 13.4228

Surface and Volume Properties
Accessible surface: 436.599	Positive charged surface: 253.684	Negative charged surface: 182.915	Volume: 202.25
Hydrophobic surface: 355.042	Hydrophilic surface: 81.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.