MMsINC Database Search


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MMsINC code: MMs00841800

Type: Neutral
Formula: C₁₀H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)CN1CCNC1=O

InChI:

InChI=1/C10H11ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-4H,5-7H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4079 kcal/mol

Physical Properties
Molecular Weight: 210.664 g/mol	logS: -2.14937	SlogP: 2.1316	Reactive groups: 0

Topological Properties
Globularity: 0.157039	Sterimol/B1: 2.89159	Sterimol/B2: 3.33321	Sterimol/B3: 3.94657
Sterimol/B4: 4.91654	Sterimol/L: 12.5836

Surface and Volume Properties
Accessible surface: 397.696	Positive charged surface: 241.154	Negative charged surface: 156.542	Volume: 193.75
Hydrophobic surface: 317.09	Hydrophilic surface: 80.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.