MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02249916

Type: Neutral
Formula: C₁₂H₁₄ClN₃O

SMILES:

Clc1cc2c(NC(=NC2=O)N(CC)CC)cc1

InChI:

InChI=1/C12H14ClN3O/c1-3-16(4-2)12-14-10-6-5-8(13)7-9(10)11(17)15-12/h5-7H,3-4H2,1-2H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3127 kcal/mol

Physical Properties
Molecular Weight: 251.717 g/mol	logS: -3.31539	SlogP: 2.6035	Reactive groups: 0

Topological Properties
Globularity: 0.0691656	Sterimol/B1: 2.22717	Sterimol/B2: 2.94409	Sterimol/B3: 3.91835
Sterimol/B4: 6.51911	Sterimol/L: 13.629

Surface and Volume Properties
Accessible surface: 453.949	Positive charged surface: 257.176	Negative charged surface: 196.773	Volume: 234.25
Hydrophobic surface: 335.531	Hydrophilic surface: 118.418

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.