MMsINC Database Search


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MMsINC code: MMs01113557

Type: Neutral
Formula: C₁₃H₁₀ClN₃O

SMILES:

Clc1ccccc1\C=C\C(=O)N(CC#N)CC#N

InChI:

InChI=1/C13H10ClN3O/c14-12-4-2-1-3-11(12)5-6-13(18)17(9-7-15)10-8-16/h1-6H,9-10H2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5708 kcal/mol

Physical Properties
Molecular Weight: 259.696 g/mol	logS: -3.41987	SlogP: 2.22897	Reactive groups: 0

Topological Properties
Globularity: 0.0484147	Sterimol/B1: 3.2592	Sterimol/B2: 3.67415	Sterimol/B3: 4.32685
Sterimol/B4: 6.43816	Sterimol/L: 14.0126

Surface and Volume Properties
Accessible surface: 482.074	Positive charged surface: 207.295	Negative charged surface: 274.779	Volume: 241.75
Hydrophobic surface: 290.839	Hydrophilic surface: 191.235

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.