MMsINC Database Search


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

MMsINC code: MMs03106871

Type: Neutral
Formula: C₁₇H₁₁ClN₄

SMILES:

Clc1ccccc1-c1nc(-n2ccnc2)c2c(n1)cccc2

InChI:

InChI=1/C17H11ClN4/c18-14-7-3-1-5-12(14)16-20-15-8-4-2-6-13(15)17(21-16)22-10-9-19-11-22/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6134 kcal/mol

Physical Properties
Molecular Weight: 306.756 g/mol	logS: -6.18772	SlogP: 4.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0127935	Sterimol/B1: 2.50655	Sterimol/B2: 2.89744	Sterimol/B3: 3.57202
Sterimol/B4: 8.44408	Sterimol/L: 13.8334

Surface and Volume Properties
Accessible surface: 502.847	Positive charged surface: 270.38	Negative charged surface: 221.677	Volume: 277.75
Hydrophobic surface: 439.042	Hydrophilic surface: 63.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.