MMsINC Database Search


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

MMsINC code: MMs00499693

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2c(noc2N)CC)ccc1C

InChI:

InChI=1/C13H14ClN3O2/c1-3-10-11(12(15)19-17-10)13(18)16-8-5-4-7(2)9(14)6-8/h4-6H,3,15H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7589 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -3.44328	SlogP: 3.03329	Reactive groups: 0

Topological Properties
Globularity: 0.094797	Sterimol/B1: 2.43131	Sterimol/B2: 2.55475	Sterimol/B3: 5.26938
Sterimol/B4: 7.5232	Sterimol/L: 13.9155

Surface and Volume Properties
Accessible surface: 495.415	Positive charged surface: 271.007	Negative charged surface: 224.407	Volume: 250.5
Hydrophobic surface: 341.788	Hydrophilic surface: 153.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.