MMsINC Database Search


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MMsINC code: MMs01345660

Type: Neutral
Formula: C₁₀H₁₁ClN₂

SMILES:

Clc1cc(NCCC#N)ccc1C

InChI:

InChI=1/C10H11ClN2/c1-8-3-4-9(7-10(8)11)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2617 kcal/mol

Physical Properties
Molecular Weight: 194.665 g/mol	logS: -2.33539	SlogP: 2.974	Reactive groups: 0

Topological Properties
Globularity: 0.0208313	Sterimol/B1: 2.37854	Sterimol/B2: 2.51228	Sterimol/B3: 4.39643
Sterimol/B4: 4.45869	Sterimol/L: 13.6722

Surface and Volume Properties
Accessible surface: 410.685	Positive charged surface: 224.796	Negative charged surface: 185.889	Volume: 190.375
Hydrophobic surface: 308.797	Hydrophilic surface: 101.888

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.