MMsINC Database Search


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MMsINC code: MMs02696862

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1cc(Nc2[nH]c3c(n2)cccc3)c(cc1)C

InChI:

InChI=1/C14H12ClN3/c1-9-6-7-10(15)8-13(9)18-14-16-11-4-2-3-5-12(11)17-14/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)=58.3896 kcal/mol

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

Topological Properties
Globularity: 0.00671309	Sterimol/B1: 2.04064	Sterimol/B2: 2.13928	Sterimol/B3: 2.48278
Sterimol/B4: 7.83587	Sterimol/L: 14.1975

Surface and Volume Properties
Accessible surface: 468.66	Positive charged surface: 244.312	Negative charged surface: 224.348	Volume: 238.5
Hydrophobic surface: 409.981	Hydrophilic surface: 58.679

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.