MMsINC Database Search


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

MMsINC code: MMs02232077

Type: Neutral
Formula: C₁₂H₁₄ClN₅

SMILES:

Clc1ccc(cc1N)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C12H14ClN5/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2,14H2,1H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2686 kcal/mol

Physical Properties
Molecular Weight: 263.732 g/mol	logS: -4.03921	SlogP: 2.10597	Reactive groups: 0

Topological Properties
Globularity: 0.173808	Sterimol/B1: 2.44019	Sterimol/B2: 2.49108	Sterimol/B3: 5.21369
Sterimol/B4: 7.56944	Sterimol/L: 13.9555

Surface and Volume Properties
Accessible surface: 464.234	Positive charged surface: 295.792	Negative charged surface: 167.5	Volume: 237.875
Hydrophobic surface: 226.981	Hydrophilic surface: 237.253

Pharmacophoric Properties
Hydrogen bond donors: 3	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.