MMsINC Database Search


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

MMsINC code: MMs01989017

Type: Neutral
Formula: C₁₈H₁₂ClN₃

SMILES:

Clc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H12ClN3/c19-17-16-15(13-7-3-1-4-8-13)11-22(18(16)21-12-20-17)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2468 kcal/mol

Physical Properties
Molecular Weight: 305.768 g/mol	logS: -7.0045	SlogP: 4.7409	Reactive groups: 0

Topological Properties
Globularity: 0.0694835	Sterimol/B1: 2.74619	Sterimol/B2: 3.10944	Sterimol/B3: 3.31209
Sterimol/B4: 7.39624	Sterimol/L: 15.1933

Surface and Volume Properties
Accessible surface: 522.628	Positive charged surface: 271.383	Negative charged surface: 246.624	Volume: 286.5
Hydrophobic surface: 448.425	Hydrophilic surface: 74.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.