MMsINC Database Search


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

MMsINC code: MMs02770291

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)C(n1ncnc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H13ClN4O/c17-13-8-6-12(7-9-13)15(21-11-18-10-19-21)16(22)20-14-4-2-1-3-5-14/h1-11,15H,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0351 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -4.37601	SlogP: 3.2551	Reactive groups: 0

Topological Properties
Globularity: 0.10361	Sterimol/B1: 3.71853	Sterimol/B2: 3.81051	Sterimol/B3: 4.06474
Sterimol/B4: 7.66473	Sterimol/L: 15.086

Surface and Volume Properties
Accessible surface: 532.517	Positive charged surface: 276.346	Negative charged surface: 256.171	Volume: 285.75
Hydrophobic surface: 432.431	Hydrophilic surface: 100.086

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.