MMsINC Database Search


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MMsINC code: MMs00353186

Type: Neutral
Formula: C₁₂H₁₄ClN₃

SMILES:

Clc1ccccc1C(n1nc(cc1N)C)C

InChI:

InChI=1/C12H14ClN3/c1-8-7-12(14)16(15-8)9(2)10-5-3-4-6-11(10)13/h3-7,9H,14H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0909 kcal/mol

Physical Properties
Molecular Weight: 235.718 g/mol	logS: -2.88986	SlogP: 3.13192	Reactive groups: 0

Topological Properties
Globularity: 0.224796	Sterimol/B1: 2.39793	Sterimol/B2: 2.97327	Sterimol/B3: 4.45024
Sterimol/B4: 6.60736	Sterimol/L: 11.4957

Surface and Volume Properties
Accessible surface: 448.768	Positive charged surface: 248.116	Negative charged surface: 200.652	Volume: 228.75
Hydrophobic surface: 376.701	Hydrophilic surface: 72.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.