MMsINC Database Search


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MMsINC code: MMs02929147

Type: Neutral
Formula: C₁₃H₁₄ClN₃O

SMILES:

Clc1ccccc1C(=O)Nc1cnn(CC)c1C

InChI:

InChI=1/C13H14ClN3O/c1-3-17-9(2)12(8-15-17)16-13(18)10-6-4-5-7-11(10)14/h4-8H,3H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.229 kcal/mol

Physical Properties
Molecular Weight: 263.728 g/mol	logS: -3.05981	SlogP: 3.38352	Reactive groups: 0

Topological Properties
Globularity: 0.0245572	Sterimol/B1: 2.04015	Sterimol/B2: 3.74628	Sterimol/B3: 4.13773
Sterimol/B4: 4.90544	Sterimol/L: 15.538

Surface and Volume Properties
Accessible surface: 487.169	Positive charged surface: 285.371	Negative charged surface: 201.798	Volume: 245.75
Hydrophobic surface: 417.823	Hydrophilic surface: 69.346

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.