MMsINC Database Search


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

MMsINC code: MMs02046071

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCC=C)c(cc1)C

InChI:

InChI=1/C15H14ClN5/c1-3-6-17-14-12-8-20-21(15(12)19-9-18-14)13-7-11(16)5-4-10(13)2/h3-5,7-9H,1,6H2,2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6835 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.55154	SlogP: 3.37522	Reactive groups: 0

Topological Properties
Globularity: 0.0353669	Sterimol/B1: 2.1346	Sterimol/B2: 2.58624	Sterimol/B3: 3.77029
Sterimol/B4: 7.49863	Sterimol/L: 16.9187

Surface and Volume Properties
Accessible surface: 543.681	Positive charged surface: 316.497	Negative charged surface: 221.817	Volume: 280.75
Hydrophobic surface: 407.196	Hydrophilic surface: 136.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.