MMsINC Database Search


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

MMsINC code: MMs00749264

Type: Neutral
Formula: C₁₆H₁₂ClN₅

SMILES:

Clc1ccccc1C1n2nnnc2NC(=C1)c1ccccc1

InChI:

InChI=1/C16H12ClN5/c17-13-9-5-4-8-12(13)15-10-14(11-6-2-1-3-7-11)18-16-19-20-21-22(15)16/h1-10,15H,(H,18,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7704 kcal/mol

Physical Properties
Molecular Weight: 309.76 g/mol	logS: -4.61797	SlogP: 3.478	Reactive groups: 0

Topological Properties
Globularity: 0.142411	Sterimol/B1: 3.08689	Sterimol/B2: 4.28098	Sterimol/B3: 4.78949
Sterimol/B4: 7.06046	Sterimol/L: 13.8263

Surface and Volume Properties
Accessible surface: 515.581	Positive charged surface: 210.228	Negative charged surface: 272.03	Volume: 276.625
Hydrophobic surface: 432.966	Hydrophilic surface: 82.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.