MMsINC Database Search


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

MMsINC code: MMs02325699

Type: Neutral
Formula: C₁₀H₁₁ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1OC(CC1)C

InChI:

InChI=1/C10H11ClN4O/c1-6-2-3-7(16-6)15-5-14-8-9(11)12-4-13-10(8)15/h4-7H,2-3H2,1H3/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.443 kcal/mol

Physical Properties
Molecular Weight: 238.678 g/mol	logS: -3.31446	SlogP: 2.2727	Reactive groups: 0

Topological Properties
Globularity: 0.065925	Sterimol/B1: 2.49515	Sterimol/B2: 3.63536	Sterimol/B3: 3.76164
Sterimol/B4: 4.72742	Sterimol/L: 12.9967

Surface and Volume Properties
Accessible surface: 426.133	Positive charged surface: 267.736	Negative charged surface: 158.397	Volume: 208.125
Hydrophobic surface: 296.371	Hydrophilic surface: 129.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.