MMsINC Database Search


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

MMsINC code: MMs03281166

Type: Neutral
Formula: C₉H₁₀ClN₅O

SMILES:

Clc1nc(N2CCOCC2)c2nc[nH]c2n1

InChI:

InChI=1/C9H10ClN5O/c10-9-13-7-6(11-5-12-7)8(14-9)15-1-3-16-4-2-15/h5H,1-4H2,(H,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6189 kcal/mol

Physical Properties
Molecular Weight: 239.666 g/mol	logS: -3.33812	SlogP: 0.8429	Reactive groups: 1

Topological Properties
Globularity: 0.0632621	Sterimol/B1: 2.4629	Sterimol/B2: 2.61423	Sterimol/B3: 3.50503
Sterimol/B4: 7.95882	Sterimol/L: 11.4897

Surface and Volume Properties
Accessible surface: 415.312	Positive charged surface: 300.22	Negative charged surface: 115.092	Volume: 202
Hydrophobic surface: 312.773	Hydrophilic surface: 102.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.