MMsINC Database Search


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MMsINC code: MMs02081980

Type: Neutral
Formula: C₁₃H₁₄N₆O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1ncnc2n(nnc12)C

InChI:

InChI=1/C13H14N6O2/c1-19-13-11(17-18-19)12(14-7-15-13)16-9-6-8(20-2)4-5-10(9)21-3/h4-7H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1808 kcal/mol

Physical Properties
Molecular Weight: 286.295 g/mol	logS: -2.75037	SlogP: 1.8783	Reactive groups: 0

Topological Properties
Globularity: 0.0201341	Sterimol/B1: 2.57836	Sterimol/B2: 2.90008	Sterimol/B3: 5.41071
Sterimol/B4: 6.33437	Sterimol/L: 14.6284

Surface and Volume Properties
Accessible surface: 515.312	Positive charged surface: 403.341	Negative charged surface: 111.971	Volume: 258.75
Hydrophobic surface: 374.012	Hydrophilic surface: 141.3

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.