MMsINC Database Search


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

MMsINC code: MMs03544648

Type: Neutral
Formula: C₁₁H₁₃ClN₄

SMILES:

Clc1nc(N2CCCCC2)c2[nH]ccc2n1

InChI:

InChI=1/C11H13ClN4/c12-11-14-8-4-5-13-9(8)10(15-11)16-6-2-1-3-7-16/h4-5,13H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.491 kcal/mol

Physical Properties
Molecular Weight: 236.706 g/mol	logS: -2.87529	SlogP: 2.6016	Reactive groups: 1

Topological Properties
Globularity: 0.0646612	Sterimol/B1: 3.12444	Sterimol/B2: 3.13742	Sterimol/B3: 3.59316
Sterimol/B4: 6.91174	Sterimol/L: 12.3462

Surface and Volume Properties
Accessible surface: 432.816	Positive charged surface: 254.689	Negative charged surface: 178.126	Volume: 214.5
Hydrophobic surface: 335.347	Hydrophilic surface: 97.469

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.