MMsINC Database Search


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MMsINC code: MMs02069016

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

O(C(=O)CNc1ncnc2n(nnc12)C)CC

InChI:

InChI=1/C9H12N6O2/c1-3-17-6(16)4-10-8-7-9(12-5-11-8)15(2)14-13-7/h5H,3-4H2,1-2H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6688 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -1.56113	SlogP: 0.0925	Reactive groups: 1

Topological Properties
Globularity: 0.0124051	Sterimol/B1: 2.37494	Sterimol/B2: 2.5122	Sterimol/B3: 4.10291
Sterimol/B4: 4.63572	Sterimol/L: 16.4507

Surface and Volume Properties
Accessible surface: 467.041	Positive charged surface: 347.128	Negative charged surface: 119.912	Volume: 210.875
Hydrophobic surface: 262.01	Hydrophilic surface: 205.031

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

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Ions/Tautomers related molecules: no related molecules available.