MMsINC Database Search


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MMsINC code: MMs03051497

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O(C)c1cc(cc(OC)c1)-c1nc(nc2NCCc12)N

InChI:

InChI=1/C14H16N4O2/c1-19-9-5-8(6-10(7-9)20-2)12-11-3-4-16-13(11)18-14(15)17-12/h5-7H,3-4H2,1-2H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7793 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -3.39789	SlogP: 1.71097	Reactive groups: 0

Topological Properties
Globularity: 0.0512458	Sterimol/B1: 2.37411	Sterimol/B2: 3.38198	Sterimol/B3: 3.73893
Sterimol/B4: 6.74553	Sterimol/L: 13.1844

Surface and Volume Properties
Accessible surface: 502.897	Positive charged surface: 404.407	Negative charged surface: 94.6679	Volume: 256.625
Hydrophobic surface: 314.832	Hydrophilic surface: 188.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.