MMsINC Database Search


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

MMsINC code: MMs02069034

Type: Neutral
Formula: C₁₃H₁₄N₆O

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2n(nnc12)C

InChI:

InChI=1/C13H14N6O/c1-19-13-11(17-18-19)12(15-8-16-13)14-7-9-3-5-10(20-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5733 kcal/mol

Physical Properties
Molecular Weight: 270.296 g/mol	logS: -2.64403	SlogP: 2.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0517364	Sterimol/B1: 2.78833	Sterimol/B2: 3.50783	Sterimol/B3: 3.97566
Sterimol/B4: 5.96367	Sterimol/L: 17.1051

Surface and Volume Properties
Accessible surface: 516.569	Positive charged surface: 377.98	Negative charged surface: 138.589	Volume: 251.875
Hydrophobic surface: 367.992	Hydrophilic surface: 148.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.