MMsINC Database Search


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MMsINC code: MMs02166353

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(C)c1cc2c(ncnc2NCCO)cc1OC

InChI:

InChI=1/C12H15N3O3/c1-17-10-5-8-9(6-11(10)18-2)14-7-15-12(8)13-3-4-16/h5-7,16H,3-4H2,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6073 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.14036	SlogP: 1.0512	Reactive groups: 0

Topological Properties
Globularity: 0.0244206	Sterimol/B1: 2.38877	Sterimol/B2: 2.51875	Sterimol/B3: 2.93332
Sterimol/B4: 9.22628	Sterimol/L: 14.6624

Surface and Volume Properties
Accessible surface: 478.336	Positive charged surface: 396.628	Negative charged surface: 76.1733	Volume: 235
Hydrophobic surface: 330.127	Hydrophilic surface: 148.209

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.