MMsINC Database Search


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MMsINC code: MMs02361438

Type: Neutral
Formula: C₁₂H₁₄N₆O₂

SMILES:

O(CC(=O)Nc1c(ncnc1N)N)c1ccccc1N

InChI:

InChI=1/C12H14N6O2/c13-7-3-1-2-4-8(7)20-5-9(19)18-10-11(14)16-6-17-12(10)15/h1-4,6H,5,13H2,(H,18,19)(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6402 kcal/mol

Physical Properties
Molecular Weight: 274.284 g/mol	logS: -2.11971	SlogP: 0.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0984062	Sterimol/B1: 3.19862	Sterimol/B2: 3.73421	Sterimol/B3: 4.13201
Sterimol/B4: 4.5714	Sterimol/L: 16.1881

Surface and Volume Properties
Accessible surface: 505.401	Positive charged surface: 352.542	Negative charged surface: 152.858	Volume: 245.5
Hydrophobic surface: 214.517	Hydrophilic surface: 290.884

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.