MMsINC Database Search


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

MMsINC code: MMs01690137

Type: Neutral
Formula: C₁₆H₁₃ClN₈O

SMILES:

Clc1cc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C)c(-n2ncnc2)cc1

InChI:

InChI=1/C16H13ClN8O/c1-9-5-10(2)25-16(20-9)22-14(23-25)15(26)21-12-6-11(17)3-4-13(12)24-8-18-7-19-24/h3-8H,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.143 kcal/mol

Physical Properties
Molecular Weight: 368.788 g/mol	logS: -4.52217	SlogP: 2.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0181769	Sterimol/B1: 2.53876	Sterimol/B2: 3.46105	Sterimol/B3: 3.88492
Sterimol/B4: 8.27759	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 596.91	Positive charged surface: 328.59	Negative charged surface: 268.321	Volume: 317.375
Hydrophobic surface: 430.611	Hydrophilic surface: 166.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.