MMsINC Database Search


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MMsINC code: MMs02258189

Type: Neutral
Formula: C₁₃H₁₆N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1cnc(nc1N)N

InChI:

InChI=1/C13H16N4O3/c1-18-9-4-7(5-10(19-2)11(9)20-3)8-6-16-13(15)17-12(8)14/h4-6H,1-3H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9446 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -3.22002	SlogP: 1.3338	Reactive groups: 0

Topological Properties
Globularity: 0.0778326	Sterimol/B1: 2.30289	Sterimol/B2: 2.78903	Sterimol/B3: 3.78793
Sterimol/B4: 9.48216	Sterimol/L: 14.8943

Surface and Volume Properties
Accessible surface: 508.479	Positive charged surface: 425.576	Negative charged surface: 78.9632	Volume: 254.25
Hydrophobic surface: 320.61	Hydrophilic surface: 187.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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.