MMsINC Database Search


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MMsINC code: MMs02082196

Type: Neutral
Formula: C₁₃H₁₄N₆O

SMILES:

O(C)c1cc(Nc2ncnc3n(nnc23)CC)ccc1

InChI:

InChI=1/C13H14N6O/c1-3-19-13-11(17-18-19)12(14-8-15-13)16-9-5-4-6-10(7-9)20-2/h4-8H,3H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4649 kcal/mol

Physical Properties
Molecular Weight: 270.296 g/mol	logS: -3.0272	SlogP: 2.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0294699	Sterimol/B1: 2.363	Sterimol/B2: 3.64561	Sterimol/B3: 4.03792
Sterimol/B4: 5.624	Sterimol/L: 15.5581

Surface and Volume Properties
Accessible surface: 506.907	Positive charged surface: 354.047	Negative charged surface: 152.86	Volume: 250.75
Hydrophobic surface: 348.864	Hydrophilic surface: 158.043

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.