MMsINC Database Search


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MMsINC code: MMs02212733

Type: Neutral
Formula: C₁₆H₁₅ClN₂

SMILES:

Clc1cc2c(N(CCN=C2c2ccccc2)C)cc1

InChI:

InChI=1/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.04 kcal/mol

Physical Properties
Molecular Weight: 270.763 g/mol	logS: -4.363	SlogP: 3.6272	Reactive groups: 0

Topological Properties
Globularity: 0.157158	Sterimol/B1: 2.16646	Sterimol/B2: 3.07862	Sterimol/B3: 5.14881
Sterimol/B4: 7.93522	Sterimol/L: 12.183

Surface and Volume Properties
Accessible surface: 473.703	Positive charged surface: 281.279	Negative charged surface: 192.424	Volume: 258.625
Hydrophobic surface: 453.095	Hydrophilic surface: 20.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.