MMsINC Database Search


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MMsINC code: MMs00082843

Type: Neutral
Formula: C₁₃H₁₄ClN₃

SMILES:

Clc1ccc(cc1)CNc1nc(cc(n1)C)C

InChI:

InChI=1/C13H14ClN3/c1-9-7-10(2)17-13(16-9)15-8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.50202 kcal/mol

Physical Properties
Molecular Weight: 247.729 g/mol	logS: -3.81491	SlogP: 3.62534	Reactive groups: 0

Topological Properties
Globularity: 0.0710311	Sterimol/B1: 2.17068	Sterimol/B2: 3.61821	Sterimol/B3: 3.61938
Sterimol/B4: 7.28664	Sterimol/L: 15.3976

Surface and Volume Properties
Accessible surface: 494.987	Positive charged surface: 287.191	Negative charged surface: 207.796	Volume: 240.25
Hydrophobic surface: 446.497	Hydrophilic surface: 48.49

Pharmacophoric Properties
Hydrogen bond donors: 1	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.