MMsINC Database Search


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MMsINC code: MMs02139422

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)NC

InChI:

InChI=1/C10H13ClN2O/c1-12-10(14)13-7-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.20304 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.16799	SlogP: 1.81147	Reactive groups: 1

Topological Properties
Globularity: 0.0636375	Sterimol/B1: 2.71096	Sterimol/B2: 3.61843	Sterimol/B3: 3.621
Sterimol/B4: 3.80546	Sterimol/L: 15.8322

Surface and Volume Properties
Accessible surface: 441.837	Positive charged surface: 275.529	Negative charged surface: 166.308	Volume: 203.5
Hydrophobic surface: 361.557	Hydrophilic surface: 80.28

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.