MMsINC Database Search


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MMsINC code: MMs02103930

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1cnc(nc1C)N

InChI:

InChI=1/C13H15N3O2/c1-8-10(7-15-13(14)16-8)9-4-5-11(17-2)12(6-9)18-3/h4-7H,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9647 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.45089	SlogP: 2.05142	Reactive groups: 0

Topological Properties
Globularity: 0.0675345	Sterimol/B1: 2.32875	Sterimol/B2: 2.36484	Sterimol/B3: 4.35413
Sterimol/B4: 7.63388	Sterimol/L: 14.7791

Surface and Volume Properties
Accessible surface: 474.224	Positive charged surface: 368.743	Negative charged surface: 100.907	Volume: 238.375
Hydrophobic surface: 348.308	Hydrophilic surface: 125.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.