MMsINC Database Search


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

MMsINC code: MMs02394002

Type: Neutral
Formula: C₁₁H₁₃ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1CCCCC1O

InChI:

InChI=1/C11H13ClN4O/c12-10-9-11(14-5-13-10)16(6-15-9)7-3-1-2-4-8(7)17/h5-8,17H,1-4H2/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1536 kcal/mol

Physical Properties
Molecular Weight: 252.705 g/mol	logS: -3.16488	SlogP: 2.0512	Reactive groups: 0

Topological Properties
Globularity: 0.184541	Sterimol/B1: 2.52524	Sterimol/B2: 3.58459	Sterimol/B3: 4.62306
Sterimol/B4: 5.82171	Sterimol/L: 13.5555

Surface and Volume Properties
Accessible surface: 434.924	Positive charged surface: 283.938	Negative charged surface: 150.986	Volume: 223.625
Hydrophobic surface: 302.512	Hydrophilic surface: 132.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.