MMsINC Database Search


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MMsINC code: MMs00727571

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)N(CCC#N)CCC#N

InChI:

InChI=1/C14H14ClN3O/c15-13-5-3-12(4-6-13)11-14(19)18(9-1-7-16)10-2-8-17/h3-6H,1-2,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5693 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -2.73936	SlogP: 2.53844	Reactive groups: 0

Topological Properties
Globularity: 0.113597	Sterimol/B1: 2.5701	Sterimol/B2: 4.39209	Sterimol/B3: 5.45991
Sterimol/B4: 6.61994	Sterimol/L: 14.7819

Surface and Volume Properties
Accessible surface: 520.199	Positive charged surface: 275.187	Negative charged surface: 245.012	Volume: 264.875
Hydrophobic surface: 337.428	Hydrophilic surface: 182.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.