MMsINC Database Search


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MMsINC code: MMs02668075

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1cccc(Nc2[nH]c3c(n2)cccc3)c1C

InChI:

InChI=1/C14H12ClN3/c1-9-10(15)5-4-8-11(9)16-14-17-12-6-2-3-7-13(12)18-14/h2-8H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4384 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -4.9214	SlogP: 4.26832	Reactive groups: 0

Topological Properties
Globularity: 0.00688735	Sterimol/B1: 2.10941	Sterimol/B2: 2.45286	Sterimol/B3: 2.53819
Sterimol/B4: 6.63093	Sterimol/L: 15.3873

Surface and Volume Properties
Accessible surface: 464.476	Positive charged surface: 245.811	Negative charged surface: 218.665	Volume: 237.5
Hydrophobic surface: 406.283	Hydrophilic surface: 58.193

Pharmacophoric Properties
Hydrogen bond donors: 3	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.