MMsINC Database Search


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MMsINC code: MMs02082229

Type: Neutral
Formula: C₁₃H₁₂N₆O₂

SMILES:

O1c2cc(Nc3ncnc4n(nnc34)CC)ccc2OC1

InChI:

InChI=1/C13H12N6O2/c1-2-19-13-11(17-18-19)12(14-6-15-13)16-8-3-4-9-10(5-8)21-7-20-9/h3-6H,2,7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4449 kcal/mol

Physical Properties
Molecular Weight: 284.279 g/mol	logS: -2.93192	SlogP: 1.9799	Reactive groups: 0

Topological Properties
Globularity: 0.032379	Sterimol/B1: 2.37417	Sterimol/B2: 3.07931	Sterimol/B3: 4.11088
Sterimol/B4: 5.33545	Sterimol/L: 15.8556

Surface and Volume Properties
Accessible surface: 499.788	Positive charged surface: 339.647	Negative charged surface: 160.141	Volume: 248.875
Hydrophobic surface: 297.123	Hydrophilic surface: 202.665

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

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Ions/Tautomers related molecules: no related molecules available.