MMsINC Database Search


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

MMsINC code: MMs01724884

Type: Neutral
Formula: C₁₆H₁₁ClN₄

SMILES:

Clc1cc2c(-n3c(nnc3)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6908 kcal/mol

Physical Properties
Molecular Weight: 294.745 g/mol	logS: -4.55734	SlogP: 3.5381	Reactive groups: 0

Topological Properties
Globularity: 0.143167	Sterimol/B1: 2.93644	Sterimol/B2: 4.33229	Sterimol/B3: 4.9621
Sterimol/B4: 6.26471	Sterimol/L: 12.3338

Surface and Volume Properties
Accessible surface: 488.395	Positive charged surface: 241.089	Negative charged surface: 247.307	Volume: 265.5
Hydrophobic surface: 414.831	Hydrophilic surface: 73.564

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.