MMsINC Database Search


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MMsINC code: MMs02815777

Type: Neutral
Formula: C₁₂H₁₅ClN₄

SMILES:

Clc1cc2nc(nc(N)c2cc1)N(CC)CC

InChI:

InChI=1/C12H15ClN4/c1-3-17(4-2)12-15-10-7-8(13)5-6-9(10)11(14)16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.32509 kcal/mol

Physical Properties
Molecular Weight: 250.733 g/mol	logS: -4.08442	SlogP: 2.7116	Reactive groups: 0

Topological Properties
Globularity: 0.0748965	Sterimol/B1: 2.16779	Sterimol/B2: 3.22821	Sterimol/B3: 4.19508
Sterimol/B4: 6.54697	Sterimol/L: 12.3595

Surface and Volume Properties
Accessible surface: 466.284	Positive charged surface: 286.147	Negative charged surface: 174.958	Volume: 238.875
Hydrophobic surface: 324.905	Hydrophilic surface: 141.379

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.