MMsINC Database Search


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MMsINC code: MMs00514953

Type: Tautomer
Formula: C₁₆H₁₄N₈

SMILES:

n1c(nc(nc1-n1ccnc1)-n1ccnc1)N(C)c1ccccc1

InChI:

InChI=1/C16H14N8/c1-22(13-5-3-2-4-6-13)14-19-15(23-9-7-17-11-23)21-16(20-14)24-10-8-18-12-24/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0625 kcal/mol

Physical Properties
Molecular Weight: 318.344 g/mol	logS: -4.65087	SlogP: 2.0109	Reactive groups: 0

Topological Properties
Globularity: 0.0520115	Sterimol/B1: 1.969	Sterimol/B2: 3.12219	Sterimol/B3: 3.76953
Sterimol/B4: 10.2716	Sterimol/L: 15.6404

Surface and Volume Properties
Accessible surface: 555.43	Positive charged surface: 398.911	Negative charged surface: 156.518	Volume: 297.625
Hydrophobic surface: 437.047	Hydrophilic surface: 118.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00514952
CHEMBLOCK-ZINC01079820