MMsINC Database Search


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MMsINC code: MMs02082228

Type: Neutral
Formula: C₁₄H₁₆N₆O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1ncnc2n(nnc12)CC

InChI:

InChI=1/C14H16N6O2/c1-4-20-14-12(18-19-20)13(15-8-16-14)17-10-7-9(21-2)5-6-11(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)=94.8243 kcal/mol

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

Topological Properties
Globularity: 0.0268925	Sterimol/B1: 2.27278	Sterimol/B2: 3.84759	Sterimol/B3: 5.65042
Sterimol/B4: 6.08149	Sterimol/L: 15.6546

Surface and Volume Properties
Accessible surface: 544.264	Positive charged surface: 413.269	Negative charged surface: 130.995	Volume: 275.5
Hydrophobic surface: 384.617	Hydrophilic surface: 159.647

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.