MMsINC Database Search


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MMsINC code: MMs02645729

Type: Neutral
Formula: C₁₃H₁₆ClN₃

SMILES:

Clc1ccc(-n2nc(cc2N)C(C)(C)C)cc1

InChI:

InChI=1/C13H16ClN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-9(14)5-7-10/h4-8H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7287 kcal/mol

Physical Properties
Molecular Weight: 249.745 g/mol	logS: -3.22392	SlogP: 3.4054	Reactive groups: 0

Topological Properties
Globularity: 0.0764787	Sterimol/B1: 2.3002	Sterimol/B2: 4.30507	Sterimol/B3: 4.72978
Sterimol/B4: 4.9225	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 478.873	Positive charged surface: 253.942	Negative charged surface: 224.931	Volume: 244.25
Hydrophobic surface: 371.064	Hydrophilic surface: 107.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.