MMsINC Database Search


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MMsINC code: MMs01753414

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cccnc1

InChI:

InChI=1/C14H13ClN2O/c15-13-5-3-11(4-6-13)7-9-17-14(18)12-2-1-8-16-10-12/h1-6,8,10H,7,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5366 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -2.83653	SlogP: 2.70747	Reactive groups: 0

Topological Properties
Globularity: 0.0544141	Sterimol/B1: 3.02595	Sterimol/B2: 3.6148	Sterimol/B3: 3.62695
Sterimol/B4: 4.08412	Sterimol/L: 17.5512

Surface and Volume Properties
Accessible surface: 497.73	Positive charged surface: 278.724	Negative charged surface: 219.006	Volume: 247
Hydrophobic surface: 438.893	Hydrophilic surface: 58.837

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.