MMsINC Database Search


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MMsINC code: MMs02082227

Type: Neutral
Formula: C₁₄H₁₆N₆O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1ncnc2n(nnc12)CC

InChI:

InChI=1/C14H16N6O2/c1-4-20-14-12(18-19-20)13(15-8-16-14)17-10-6-5-9(21-2)7-11(10)22-3/h5-8H,4H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3781 kcal/mol

Physical Properties
Molecular Weight: 300.322 g/mol	logS: -3.07758	SlogP: 2.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0253621	Sterimol/B1: 2.25856	Sterimol/B2: 3.8267	Sterimol/B3: 4.46726
Sterimol/B4: 6.0101	Sterimol/L: 16.9402

Surface and Volume Properties
Accessible surface: 546.897	Positive charged surface: 412.181	Negative charged surface: 134.716	Volume: 276.75
Hydrophobic surface: 386.423	Hydrophilic surface: 160.474

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.